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COMGENEX-ZINC06740536

 MMsINC code: MMs01199376
Type: Ionized
Formula: C20H18NO4-
SMILES:   O1c2c(OC1)cccc2C(CC(=O)[O-])c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C20H19NO4/c1-2-12-5-3-6-13-16(10-21-19(12)13)15(9-18(22)23)14-7-4-8-17-20(14)25-11-24-17/h3-8,10,15,21H,2,9,11H2,1H3,(H,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.367 g/mol  logS: -4.12127  SlogP: 2.73087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260281  Sterimol/B1: 3.63704  Sterimol/B2: 4.31846  Sterimol/B3: 6.35118
  Sterimol/B4: 7.00768  Sterimol/L: 13.1933 
 
 Surface and Volume Properties
  Accessible surface: 563.505  Positive charged surface: 331.308  Negative charged surface: 228.388  Volume: 317.875
  Hydrophobic surface: 387.911  Hydrophilic surface: 175.594
 
 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:


MMs01199375
COMGENEX-ZINC06740536