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NCID-ZINC05030901

 MMsINC code: MMs02430711
Type: Neutral
Formula: C30H30N2O9
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)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.575 g/mol  logS: -5.89222  SlogP: 3.917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580823  Sterimol/B1: 2.5194  Sterimol/B2: 4.04779  Sterimol/B3: 4.67152
  Sterimol/B4: 15.9812  Sterimol/L: 21.1189 
 
 Surface and Volume Properties
  Accessible surface: 938.46  Positive charged surface: 554.588  Negative charged surface: 383.872  Volume: 521.875
  Hydrophobic surface: 730.086  Hydrophilic surface: 208.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02430712
NCID-ZINC05030901