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CHEMDIV-ZINC03909336

 MMsINC code: MMs00920492
Type: Neutral
Formula: C16H18N2O3
SMILES:   o1nc(c2CC(CCc12)C)C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C16H18N2O3/c1-9-4-6-14-11(7-9)15(18-21-14)16(20)17-12-8-10(2)3-5-13(12)19/h3,5,8-9,19H,4,6-7H2,1-2H3,(H,17,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=80.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.87014  SlogP: 3.06566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339639  Sterimol/B1: 2.0391  Sterimol/B2: 2.51125  Sterimol/B3: 3.5085
  Sterimol/B4: 7.26289  Sterimol/L: 15.1254 
 
 Surface and Volume Properties
  Accessible surface: 525.239  Positive charged surface: 348.1  Negative charged surface: 177.139  Volume: 272.125
  Hydrophobic surface: 392.745  Hydrophilic surface: 132.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.