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KEYORGANICS-ZINC03880974

 MMsINC code: MMs02113869
Type: Ionized
Formula: C27H26NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27NO4/c1-17(2)18-11-13-19(14-12-18)25(15-26(29)30)28-27(31)32-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-25H,15-16H2,1-2H3,(H,28,31)(H,29,30)/p-1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.508 g/mol  logS: -7.50311  SlogP: 4.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356735  Sterimol/B1: 2.57629  Sterimol/B2: 4.79147  Sterimol/B3: 5.70571
  Sterimol/B4: 7.42925  Sterimol/L: 20.5612 
 
 Surface and Volume Properties
  Accessible surface: 750.875  Positive charged surface: 426.192  Negative charged surface: 314.275  Volume: 426.25
  Hydrophobic surface: 582.681  Hydrophilic surface: 168.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02113868
KEYORGANICS-ZINC03880974