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PUBCHEM-ZINC05504127

 MMsINC code: MMs03290685
Type: Neutral
Formula: C13H13NO3
SMILES:   O1CC1COC1=CC(=O)Nc2c1cccc2C
InChI:   InChI=1/C13H13NO3/c1-8-3-2-4-10-11(17-7-9-6-16-9)5-12(15)14-13(8)10/h2-5,9H,6-7H2,1H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -2.75355  SlogP: 1.70342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0148723  Sterimol/B1: 2.51505  Sterimol/B2: 2.95402  Sterimol/B3: 4.73105
  Sterimol/B4: 5.54718  Sterimol/L: 14.4607 
 
 Surface and Volume Properties
  Accessible surface: 452.297  Positive charged surface: 252.188  Negative charged surface: 200.11  Volume: 219.625
  Hydrophobic surface: 353.109  Hydrophilic surface: 99.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.