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CHEMDIV-ZINC03909494

 MMsINC code: MMs00920535
Type: Neutral
Formula: C16H18N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NCCC
InChI:   InChI=1/C16H18N2O3/c1-3-8-17-16(19)14-13-6-4-10-9-11(20-2)5-7-12(10)15(13)21-18-14/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=71.1131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.83717  SlogP: 2.58854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125471  Sterimol/B1: 2.86382  Sterimol/B2: 2.95813  Sterimol/B3: 3.82141
  Sterimol/B4: 4.57043  Sterimol/L: 19.5282 
 
 Surface and Volume Properties
  Accessible surface: 535.269  Positive charged surface: 382.696  Negative charged surface: 152.573  Volume: 275.5
  Hydrophobic surface: 428.829  Hydrophilic surface: 106.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.