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APOLLO-ZINC00078239

 MMsINC code: MMs00042402
Type: Neutral
Formula: C10H10O3
SMILES:   o1cccc1C1CC(=O)CC(=O)C1
InChI:   InChI=1/C10H10O3/c11-8-4-7(5-9(12)6-8)10-2-1-3-13-10/h1-3,7H,4-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.50334  SlogP: 1.6853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147591  Sterimol/B1: 3.29229  Sterimol/B2: 3.61721  Sterimol/B3: 3.88916
  Sterimol/B4: 3.89109  Sterimol/L: 11.5513 
 
 Surface and Volume Properties
  Accessible surface: 367.163  Positive charged surface: 191.991  Negative charged surface: 175.172  Volume: 166.875
  Hydrophobic surface: 270.172  Hydrophilic surface: 96.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00042403
APOLLO-ZINC00078239


MMs00042404
APOLLO-ZINC00078239