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PUBCHEM-ZINC05923494

 MMsINC code: MMs03445122
Type: Neutral
Formula: C10H12O
SMILES:   O1C(C1CC)c1ccccc1
InChI:   InChI=1/C10H12O/c1-2-9-10(11-9)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.205 g/mol  logS: -2.1789  SlogP: 2.632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2008  Sterimol/B1: 2.6388  Sterimol/B2: 2.73347  Sterimol/B3: 4.39415
  Sterimol/B4: 4.70923  Sterimol/L: 10.751 
 
 Surface and Volume Properties
  Accessible surface: 355.097  Positive charged surface: 222.476  Negative charged surface: 132.621  Volume: 162.875
  Hydrophobic surface: 312.531  Hydrophilic surface: 42.566
 
 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.