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PUBCHEM-ZINC04787482

 MMsINC code: MMs03171280
Type: Neutral
Formula: C9H18O2
SMILES:   OCC1CC(CCC1CO)C
InChI:   InChI=1/C9H18O2/c1-7-2-3-8(5-10)9(4-7)6-11/h7-11H,2-6H2,1H3/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.43616  SlogP: 1.0234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130499  Sterimol/B1: 2.79532  Sterimol/B2: 3.00723  Sterimol/B3: 4.27193
  Sterimol/B4: 5.04973  Sterimol/L: 10.5371 
 
 Surface and Volume Properties
  Accessible surface: 366.236  Positive charged surface: 299.932  Negative charged surface: 66.3044  Volume: 172.125
  Hydrophobic surface: 248.03  Hydrophilic surface: 118.206
 
 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.