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PUBCHEM-ZINC00441761

 MMsINC code: MMs02683943
Type: Neutral
Formula: C13H13NO3
SMILES:   o1c(ccc1\C=C\C(=O)NCc1occc1)C
InChI:   InChI=1/C13H13NO3/c1-10-4-5-11(17-10)6-7-13(15)14-9-12-3-2-8-16-12/h2-8H,9H2,1H3,(H,14,15)/b7-6+

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Potential Energy
Epot(MMFF94)=12.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -3.62126  SlogP: 2.77702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266817  Sterimol/B1: 2.19614  Sterimol/B2: 3.04885  Sterimol/B3: 3.44997
  Sterimol/B4: 6.39952  Sterimol/L: 15.6089 
 
 Surface and Volume Properties
  Accessible surface: 495.092  Positive charged surface: 267.115  Negative charged surface: 227.977  Volume: 224.875
  Hydrophobic surface: 417.832  Hydrophilic surface: 77.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.