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PUBCHEM-ZINC05468602

 MMsINC code: MMs03278512
Type: Neutral
Formula: C11H17NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCCC
InChI:   InChI=1/C11H17NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)(H,14,15)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=10.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -0.21939  SlogP: 1.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488198  Sterimol/B1: 2.81274  Sterimol/B2: 2.99064  Sterimol/B3: 4.82007
  Sterimol/B4: 5.08658  Sterimol/L: 13.533 
 
 Surface and Volume Properties
  Accessible surface: 431.867  Positive charged surface: 306.03  Negative charged surface: 125.837  Volume: 208.625
  Hydrophobic surface: 272.551  Hydrophilic surface: 159.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03278513
PUBCHEM-ZINC05468602