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PUBCHEM-ZINC02597080

 MMsINC code: MMs02905350
Type: Neutral
Formula: C9H10O
SMILES:   O1C(C1C)c1ccccc1
InChI:   InChI=1/C9H10O/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.178 g/mol  logS: -1.97713  SlogP: 2.2419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0655886  Sterimol/B1: 2.56379  Sterimol/B2: 3.34103  Sterimol/B3: 3.51291
  Sterimol/B4: 3.85435  Sterimol/L: 11.1372 
 
 Surface and Volume Properties
  Accessible surface: 334.879  Positive charged surface: 198.012  Negative charged surface: 136.867  Volume: 146.625
  Hydrophobic surface: 316.978  Hydrophilic surface: 17.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.