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CHEMDIV-ZINC02466023

 MMsINC code: MMs00878298
Type: Neutral
Formula: C17H18N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)N1CCCC1
InChI:   InChI=1/C17H18N2O3/c1-21-12-5-7-13-11(10-12)4-6-14-15(18-22-16(13)14)17(20)19-8-2-3-9-19/h5,7,10H,2-4,6,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=90.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -3.75458  SlogP: 2.68474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188853  Sterimol/B1: 2.69594  Sterimol/B2: 3.02041  Sterimol/B3: 3.26342
  Sterimol/B4: 5.40938  Sterimol/L: 18.1629 
 
 Surface and Volume Properties
  Accessible surface: 534.305  Positive charged surface: 396.631  Negative charged surface: 137.674  Volume: 283.75
  Hydrophobic surface: 472.561  Hydrophilic surface: 61.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.