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PUBCHEM-ZINC05923157

 MMsINC code: MMs03444919
Type: Neutral
Formula: C13H22O
SMILES:   OC(CC)C1CC2C(C=C1C)C2(C)C
InChI:   InChI=1/C13H22O/c1-5-12(14)9-7-11-10(6-8(9)2)13(11,3)4/h6,9-12,14H,5,7H2,1-4H3/t9-,10+,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.0145  SlogP: 2.9957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171129  Sterimol/B1: 3.01845  Sterimol/B2: 3.1326  Sterimol/B3: 4.04069
  Sterimol/B4: 5.37677  Sterimol/L: 12.3124 
 
 Surface and Volume Properties
  Accessible surface: 416.221  Positive charged surface: 292.174  Negative charged surface: 124.047  Volume: 221.5
  Hydrophobic surface: 358.489  Hydrophilic surface: 57.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.