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APOLLO-ZINC02525674

 MMsINC code: MMs00052771
Type: Ionized
Formula: C12H9O3-
SMILES:   o1c(ccc1C)-c1ccccc1C(=O)[O-]
InChI:   InChI=1/C12H10O3/c1-8-6-7-11(15-8)9-4-2-3-5-10(9)12(13)14/h2-7H,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.201 g/mol  logS: -3.92195  SlogP: 1.61852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909162  Sterimol/B1: 2.5745  Sterimol/B2: 4.32956  Sterimol/B3: 4.52079
  Sterimol/B4: 4.56666  Sterimol/L: 12.3723 
 
 Surface and Volume Properties
  Accessible surface: 405.898  Positive charged surface: 195.854  Negative charged surface: 210.043  Volume: 190.625
  Hydrophobic surface: 325.427  Hydrophilic surface: 80.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00052770
APOLLO-ZINC02525674