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ACROSORGANICS-ZINC00901630

 MMsINC code: MMs00008291
Type: Neutral
Formula: C7H6O2
SMILES:   Oc1cc(ccc1)C=O
InChI:   InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.123 g/mol  logS: -1.02904  SlogP: 1.2047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0103414  Sterimol/B1: 2.13468  Sterimol/B2: 2.24351  Sterimol/B3: 2.54349
  Sterimol/B4: 5.27602  Sterimol/L: 9.22324 
 
 Surface and Volume Properties
  Accessible surface: 292.26  Positive charged surface: 168.456  Negative charged surface: 123.803  Volume: 119
  Hydrophobic surface: 178.206  Hydrophilic surface: 114.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.