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CHEMDIV-ZINC03909497

 MMsINC code: MMs00920538
Type: Neutral
Formula: C17H20N2O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NC(CC)C
InChI:   InChI=1/C17H20N2O3/c1-4-10(2)18-17(20)15-14-7-5-11-9-12(21-3)6-8-13(11)16(14)22-19-15/h6,8-10H,4-5,7H2,1-3H3,(H,18,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=75.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -4.16438  SlogP: 2.97704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461289  Sterimol/B1: 2.10819  Sterimol/B2: 2.81901  Sterimol/B3: 5.39586
  Sterimol/B4: 5.50733  Sterimol/L: 18.322 
 
 Surface and Volume Properties
  Accessible surface: 556.805  Positive charged surface: 392.925  Negative charged surface: 163.88  Volume: 292.625
  Hydrophobic surface: 443.798  Hydrophilic surface: 113.007
 
 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.