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NCID-ZINC04896496

 MMsINC code: MMs02413570
Type: Neutral
Formula: C13H18O
SMILES:   OC1c2c(CCC1C)c(ccc2C)C
InChI:   InChI=1/C13H18O/c1-8-4-5-9(2)12-11(8)7-6-10(3)13(12)14/h4-5,10,13-14H,6-7H2,1-3H3/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -3.20637  SlogP: 3.01461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939136  Sterimol/B1: 2.2523  Sterimol/B2: 2.79951  Sterimol/B3: 3.14007
  Sterimol/B4: 7.34505  Sterimol/L: 10.9602 
 
 Surface and Volume Properties
  Accessible surface: 399.771  Positive charged surface: 272.053  Negative charged surface: 127.718  Volume: 207.25
  Hydrophobic surface: 351.663  Hydrophilic surface: 48.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.