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IBS-ZINC04816199

 MMsINC code: MMs01898244
Type: Neutral
Formula: C17H18N2O3
SMILES:   OC(=O)C(n1ccnc1)CC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C17H18N2O3/c20-16(10-15(17(21)22)19-8-7-18-11-19)14-6-5-12-3-1-2-4-13(12)9-14/h5-9,11,15H,1-4,10H2,(H,21,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=40.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -3.73636  SlogP: 2.75604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461749  Sterimol/B1: 3.01272  Sterimol/B2: 3.1434  Sterimol/B3: 3.84194
  Sterimol/B4: 5.69058  Sterimol/L: 16.6404 
 
 Surface and Volume Properties
  Accessible surface: 535.592  Positive charged surface: 360.919  Negative charged surface: 174.673  Volume: 285.25
  Hydrophobic surface: 398.735  Hydrophilic surface: 136.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01898245
IBS-ZINC04816199