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PUBCHEM-ZINC06020443

 MMsINC code: MMs03495523
Type: Neutral
Formula: C10H21NO
SMILES:   OC1CCC(CC1)CC(NC)C
InChI:   InChI=1/C10H21NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h8-12H,3-7H2,1-2H3/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=20.9694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -0.71617  SlogP: 1.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177867  Sterimol/B1: 2.15514  Sterimol/B2: 2.62596  Sterimol/B3: 4.08164
  Sterimol/B4: 4.99743  Sterimol/L: 11.0541 
 
 Surface and Volume Properties
  Accessible surface: 392.983  Positive charged surface: 324.803  Negative charged surface: 68.1798  Volume: 198.25
  Hydrophobic surface: 314.017  Hydrophilic surface: 78.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03495524
PUBCHEM-ZINC06020443