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NIH-ZINC00456991

 MMsINC code: MMs02521696
Type: Neutral
Formula: C13H17NO4
SMILES:   o1cccc1C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C13H17NO4/c1-2-17-13(16)10-5-3-7-14(9-10)12(15)11-6-4-8-18-11/h4,6,8,10H,2-3,5,7,9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.22083  SlogP: 1.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387143  Sterimol/B1: 2.62197  Sterimol/B2: 2.86251  Sterimol/B3: 3.40224
  Sterimol/B4: 6.40922  Sterimol/L: 15.6863 
 
 Surface and Volume Properties
  Accessible surface: 491.84  Positive charged surface: 331.1  Negative charged surface: 160.74  Volume: 240.25
  Hydrophobic surface: 401.011  Hydrophilic surface: 90.829
 
 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: no related molecules available.