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NCID-ZINC05014727

 MMsINC code: MMs02428375
Type: Neutral
Formula: C13H22O
SMILES:   OC1CC2=CCC(C)C(C)C2(CC1)C
InChI:   InChI=1/C13H22O/c1-9-4-5-11-8-12(14)6-7-13(11,3)10(9)2/h5,9-10,12,14H,4,6-8H2,1-3H3/t9-,10+,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.32795  SlogP: 3.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.446471  Sterimol/B1: 2.40011  Sterimol/B2: 3.88369  Sterimol/B3: 4.29136
  Sterimol/B4: 5.14692  Sterimol/L: 10.1064 
 
 Surface and Volume Properties
  Accessible surface: 381.744  Positive charged surface: 284.505  Negative charged surface: 97.2387  Volume: 213.875
  Hydrophobic surface: 285.587  Hydrophilic surface: 96.157
 
 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.