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NANOSIN-ZINC00404223

 MMsINC code: MMs02192375
Type: Neutral
Formula: C9H18O2
SMILES:   OCC(CO)C1CCCCC1
InChI:   InChI=1/C9H18O2/c10-6-9(7-11)8-4-2-1-3-5-8/h8-11H,1-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.06306  SlogP: 1.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257725  Sterimol/B1: 3.00975  Sterimol/B2: 3.6809  Sterimol/B3: 3.95302
  Sterimol/B4: 4.24915  Sterimol/L: 10.1569 
 
 Surface and Volume Properties
  Accessible surface: 360.298  Positive charged surface: 295.835  Negative charged surface: 64.4633  Volume: 172.625
  Hydrophobic surface: 264.763  Hydrophilic surface: 95.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.