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PUBCHEM-ZINC06031085

 MMsINC code: MMs03503611
Type: Neutral
Formula: C9H19NO
SMILES:   OCCCN1C(CCC1C)C
InChI:   InChI=1/C9H19NO/c1-8-4-5-9(2)10(8)6-3-7-11/h8-9,11H,3-7H2,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.69446  SlogP: 1.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109806  Sterimol/B1: 2.17533  Sterimol/B2: 2.82491  Sterimol/B3: 3.08458
  Sterimol/B4: 7.05843  Sterimol/L: 11.6767 
 
 Surface and Volume Properties
  Accessible surface: 375.066  Positive charged surface: 298.95  Negative charged surface: 76.1157  Volume: 177.25
  Hydrophobic surface: 283.265  Hydrophilic surface: 91.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03503612
PUBCHEM-ZINC06031085