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PUBCHEM-ZINC00257043

 MMsINC code: MMs02646638
Type: Neutral
Formula: C13H19NO4
SMILES:   O1CCCC1CN(Cc1occc1)C(=O)COC
InChI:   InChI=1/C13H19NO4/c1-16-10-13(15)14(8-11-4-2-6-17-11)9-12-5-3-7-18-12/h2,4,6,12H,3,5,7-10H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -2.01425  SlogP: 1.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145145  Sterimol/B1: 2.45037  Sterimol/B2: 3.23822  Sterimol/B3: 3.87072
  Sterimol/B4: 9.53942  Sterimol/L: 13.4174 
 
 Surface and Volume Properties
  Accessible surface: 500.786  Positive charged surface: 362.682  Negative charged surface: 138.104  Volume: 249.5
  Hydrophobic surface: 443.927  Hydrophilic surface: 56.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.