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ACROSORGANICS-ZINC00135687

 MMsINC code: MMs00004447
Type: Neutral
Formula: C10H9NO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.84748  SlogP: 1.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00694345  Sterimol/B1: 2.37401  Sterimol/B2: 2.37511  Sterimol/B3: 3.67978
  Sterimol/B4: 4.22248  Sterimol/L: 13.8287 
 
 Surface and Volume Properties
  Accessible surface: 385.487  Positive charged surface: 236.866  Negative charged surface: 142.674  Volume: 175.375
  Hydrophobic surface: 245.908  Hydrophilic surface: 139.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00004448
ACROSORGANICS-ZINC00135687