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COMGENEX-ZINC06838261

 MMsINC code: MMs01216330
Type: Ionized
Formula: C21H22NO4-
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C21H23NO4/c1-4-13-6-5-7-15-17(12-22-21(13)15)16(11-20(23)24)14-8-9-18(25-2)19(10-14)26-3/h5-10,12,16,22H,4,11H2,1-3H3,(H,23,24)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.41 g/mol  logS: -4.26693  SlogP: 3.01937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196622  Sterimol/B1: 3.43628  Sterimol/B2: 5.17485  Sterimol/B3: 5.98998
  Sterimol/B4: 6.34895  Sterimol/L: 16.107 
 
 Surface and Volume Properties
  Accessible surface: 624.699  Positive charged surface: 416.228  Negative charged surface: 204.872  Volume: 348.625
  Hydrophobic surface: 470.45  Hydrophilic surface: 154.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01216329
COMGENEX-ZINC06838261