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CHEMDIV-ZINC07000159

 MMsINC code: MMs01069144
Type: Neutral
Formula: C17H20N2O4
SMILES:   o1nc(c2CC(CCc12)C)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C17H20N2O4/c1-10-4-7-14-12(8-10)16(19-23-14)17(20)18-13-6-5-11(21-2)9-15(13)22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=100.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.85893  SlogP: 3.06884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279405  Sterimol/B1: 2.55639  Sterimol/B2: 2.56105  Sterimol/B3: 3.4235
  Sterimol/B4: 8.02533  Sterimol/L: 16.3915 
 
 Surface and Volume Properties
  Accessible surface: 572.856  Positive charged surface: 428.406  Negative charged surface: 144.45  Volume: 298.125
  Hydrophobic surface: 468.529  Hydrophilic surface: 104.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.