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PUBCHEM-ZINC06031108

 MMsINC code: MMs03503637
Type: Neutral
Formula: C10H20O2
SMILES:   OCC1C(CCC1C)C(CO)C
InChI:   InChI=1/C10H20O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h7-12H,3-6H2,1-2H3/t7-,8+,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.63793  SlogP: 1.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137794  Sterimol/B1: 2.73676  Sterimol/B2: 3.51112  Sterimol/B3: 3.97616
  Sterimol/B4: 4.2505  Sterimol/L: 11.4965 
 
 Surface and Volume Properties
  Accessible surface: 381.708  Positive charged surface: 305.634  Negative charged surface: 76.074  Volume: 190.375
  Hydrophobic surface: 256.226  Hydrophilic surface: 125.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.