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PUBCHEM-ZINC00967565

 MMsINC code: MMs02746049
Type: Neutral
Formula: C10H14O
SMILES:   O=C1C2C(C1CC=C2C)(C)C
InChI:   InChI=1/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -1.68288  SlogP: 2.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432485  Sterimol/B1: 2.35261  Sterimol/B2: 3.83364  Sterimol/B3: 4.54269
  Sterimol/B4: 5.34725  Sterimol/L: 9.63121 
 
 Surface and Volume Properties
  Accessible surface: 345.875  Positive charged surface: 196.331  Negative charged surface: 117.987  Volume: 162.375
  Hydrophobic surface: 253.398  Hydrophilic surface: 92.477
 
 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.