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NCID-ZINC01626994

 MMsINC code: MMs02273326
Type: Neutral
Formula: C10H20O2
SMILES:   OC1(CCC(CC1O)C(C)C)C
InChI:   InChI=1/C10H20O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h7-9,11-12H,4-6H2,1-3H3/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.01425  SlogP: 1.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131507  Sterimol/B1: 2.89614  Sterimol/B2: 3.14014  Sterimol/B3: 3.4522
  Sterimol/B4: 5.04608  Sterimol/L: 11.0662 
 
 Surface and Volume Properties
  Accessible surface: 379.923  Positive charged surface: 282.513  Negative charged surface: 97.4107  Volume: 188.5
  Hydrophobic surface: 246.023  Hydrophilic surface: 133.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.