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KEYORGANICS-ZINC02529044

 MMsINC code: MMs02110423
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4933 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: 0.117369  Sterimol/B1: 2.13812  Sterimol/B2: 5.18653  Sterimol/B3: 5.9498
  Sterimol/B4: 9.41901  Sterimol/L: 20.1692 
 
 Surface and Volume Properties
  Accessible surface: 755.368  Positive charged surface: 425.805  Negative charged surface: 319.264  Volume: 430.125
  Hydrophobic surface: 587.584  Hydrophilic surface: 167.784
 
 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:


MMs02110422
KEYORGANICS-ZINC02529044