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PUBCHEM-ZINC06620299

 MMsINC code: MMs03822806
Type: Neutral
Formula: C9H21NO2
SMILES:   OCCCCCCCCNCO
InChI:   InChI=1/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.89639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.272 g/mol  logS: -0.49542  SlogP: 0.8587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301429  Sterimol/B1: 2.47606  Sterimol/B2: 2.74773  Sterimol/B3: 2.79075
  Sterimol/B4: 3.38115  Sterimol/L: 17.1061 
 
 Surface and Volume Properties
  Accessible surface: 452.409  Positive charged surface: 380.096  Negative charged surface: 72.3127  Volume: 200.125
  Hydrophobic surface: 305.694  Hydrophilic surface: 146.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.