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NCID-ZINC05463207

 MMsINC code: MMs02464410
Type: Neutral
Formula: C10H19NO
SMILES:   OCC1NC2C(CC1)CCCC2
InChI:   InChI=1/C10H19NO/c12-7-9-6-5-8-3-1-2-4-10(8)11-9/h8-12H,1-7H2/t8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=28.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.05302  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235587  Sterimol/B1: 2.98746  Sterimol/B2: 3.64082  Sterimol/B3: 3.80732
  Sterimol/B4: 4.30379  Sterimol/L: 10.0436 
 
 Surface and Volume Properties
  Accessible surface: 372.18  Positive charged surface: 303.882  Negative charged surface: 68.2983  Volume: 183.625
  Hydrophobic surface: 300.381  Hydrophilic surface: 71.799
 
 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


MMs02464411
NCID-ZINC05463207