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NCID-ZINC01580302

 MMsINC code: MMs02237922
Type: Neutral
Formula: C9H19NO
SMILES:   OC(CCC1NCCCC1)C
InChI:   InChI=1/C9H19NO/c1-8(11)5-6-9-4-2-3-7-10-9/h8-11H,2-7H2,1H3/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=3.93422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.63984  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838698  Sterimol/B1: 2.84498  Sterimol/B2: 3.01303  Sterimol/B3: 3.23854
  Sterimol/B4: 4.53097  Sterimol/L: 12.4976 
 
 Surface and Volume Properties
  Accessible surface: 386.086  Positive charged surface: 313.673  Negative charged surface: 72.4131  Volume: 178.75
  Hydrophobic surface: 303.993  Hydrophilic surface: 82.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02237923
NCID-ZINC01580302