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IBS-ZINC00586482

 MMsINC code: MMs01755361
Type: Neutral
Formula: C9H10O2
SMILES:   Oc1cc(ccc1O)CC=C
InChI:   InChI=1/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -2.13259  SlogP: 1.82627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797582  Sterimol/B1: 2.3628  Sterimol/B2: 3.41205  Sterimol/B3: 3.48709
  Sterimol/B4: 4.4279  Sterimol/L: 11.2686 
 
 Surface and Volume Properties
  Accessible surface: 354.023  Positive charged surface: 219.294  Negative charged surface: 134.729  Volume: 153.875
  Hydrophobic surface: 206.684  Hydrophilic surface: 147.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.