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NCID-ZINC05030901

 MMsINC code: MMs02430712
Type: Ionized
Formula: C30H29N2O9-
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC(OCc1ccccc1)=O
)CC(=O)[O-]
InChI:   InChI=1/C30H30N2O9/c33-26(34)16-25(29(37)40-19-22-12-6-2-7-13-22)31-28(36)24(17-27(35)39-18-21-10-4-1-5-11-21)32-30(38)41-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H,31,36)(H,32,38)(H,33,34)/p-1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.567 g/mol  logS: -6.15267  SlogP: 2.5823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164923  Sterimol/B1: 2.67051  Sterimol/B2: 3.67591  Sterimol/B3: 5.96328
  Sterimol/B4: 15.4681  Sterimol/L: 17.2528 
 
 Surface and Volume Properties
  Accessible surface: 909.524  Positive charged surface: 503.626  Negative charged surface: 405.899  Volume: 519.75
  Hydrophobic surface: 716.084  Hydrophilic surface: 193.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02430711
NCID-ZINC05030901