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NCID-ZINC04410593

 MMsINC code: MMs02385574
Type: Neutral
Formula: C10H16O
SMILES:   OC1C2CC(C2(C)C)C(=C1)C
InChI:   InChI=1/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.10214  SlogP: 1.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.471956  Sterimol/B1: 2.2031  Sterimol/B2: 3.66029  Sterimol/B3: 4.24237
  Sterimol/B4: 5.95327  Sterimol/L: 9.59215 
 
 Surface and Volume Properties
  Accessible surface: 347.87  Positive charged surface: 196.789  Negative charged surface: 75.1002  Volume: 169
  Hydrophobic surface: 264.751  Hydrophilic surface: 83.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.