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PUBCHEM-ZINC02466329

 MMsINC code: MMs02888451
Type: Neutral
Formula: C11H19NO2
SMILES:   O(C(C#CCN(CC)CC)C)C(=O)C
InChI:   InChI=1/C11H19NO2/c1-5-12(6-2)9-7-8-10(3)14-11(4)13/h10H,5-6,9H2,1-4H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=20.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.278 g/mol  logS: -1.81383  SlogP: 1.28321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827213  Sterimol/B1: 2.25319  Sterimol/B2: 2.6237  Sterimol/B3: 4.90967
  Sterimol/B4: 5.07509  Sterimol/L: 15.013 
 
 Surface and Volume Properties
  Accessible surface: 469.374  Positive charged surface: 317.875  Negative charged surface: 151.499  Volume: 219.75
  Hydrophobic surface: 325.369  Hydrophilic surface: 144.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02888452
PUBCHEM-ZINC02466329