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ACROSORGANICS-ZINC00135687

 MMsINC code: MMs00004448
Type: Ionized
Formula: C10H8NO3-
SMILES:   O(C)c1cc2cc([nH]c2cc1)C(=O)[O-]
InChI:   InChI=1/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -2.10793  SlogP: 0.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00845143  Sterimol/B1: 2.38828  Sterimol/B2: 2.3893  Sterimol/B3: 3.51152
  Sterimol/B4: 4.42595  Sterimol/L: 13.1438 
 
 Surface and Volume Properties
  Accessible surface: 380.069  Positive charged surface: 210.329  Negative charged surface: 163.793  Volume: 173.625
  Hydrophobic surface: 250.811  Hydrophilic surface: 129.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00004447
ACROSORGANICS-ZINC00135687