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NCID-ZINC01700896

 MMsINC code: MMs02330496
Type: Neutral
Formula: C9H20O2
SMILES:   OCC(CCCCCC)CO
InChI:   InChI=1/C9H20O2/c1-2-3-4-5-6-9(7-10)8-11/h9-11H,2-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -2.1651  SlogP: 1.5576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506603  Sterimol/B1: 2.74889  Sterimol/B2: 3.04013  Sterimol/B3: 3.71722
  Sterimol/B4: 3.86762  Sterimol/L: 14.3663 
 
 Surface and Volume Properties
  Accessible surface: 414.993  Positive charged surface: 347.132  Negative charged surface: 67.8609  Volume: 185.75
  Hydrophobic surface: 299.54  Hydrophilic surface: 115.453
 
 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.