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PUBCHEM-ZINC05822117

 MMsINC code: MMs03401129
Type: Neutral
Formula: C13H23NO3
SMILES:   O=C1NC(CC1)C(OCC(CCCC)CC)=O
InChI:   InChI=1/C13H23NO3/c1-3-5-6-10(4-2)9-17-13(16)11-7-8-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -3.19544  SlogP: 2.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433269  Sterimol/B1: 2.28591  Sterimol/B2: 2.86277  Sterimol/B3: 3.20878
  Sterimol/B4: 8.16424  Sterimol/L: 15.6414 
 
 Surface and Volume Properties
  Accessible surface: 520.586  Positive charged surface: 379.286  Negative charged surface: 141.3  Volume: 253.5
  Hydrophobic surface: 365.257  Hydrophilic surface: 155.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.