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NCID-ZINC02043705

 MMsINC code: MMs02379409
Type: Neutral
Formula: C9H19NO
SMILES:   OCCCN1CCCCC1C
InChI:   InChI=1/C9H19NO/c1-9-5-2-3-6-10(9)7-4-8-11/h9,11H,2-8H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=13.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.56902  SlogP: 1.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963857  Sterimol/B1: 2.18302  Sterimol/B2: 2.79555  Sterimol/B3: 3.05785
  Sterimol/B4: 6.64859  Sterimol/L: 12.1804 
 
 Surface and Volume Properties
  Accessible surface: 381.781  Positive charged surface: 314.083  Negative charged surface: 67.6982  Volume: 178.75
  Hydrophobic surface: 307.807  Hydrophilic surface: 73.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02379410
NCID-ZINC02043705