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ANALYTICONDISCOVERY-ZINC04236462

 MMsINC code: MMs00032303
Type: Neutral
Formula: C17H22N2O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NCC2CC2)C1
InChI:   InChI=1/C17H22N2O4/c20-17(19-12-4-2-1-3-5-12)23-14-10-22-15-13(9-21-16(14)15)18-8-11-6-7-11/h1-5,11,13-16,18H,6-10H2,(H,19,20)/t13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=96.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -2.6424  SlogP: 1.7695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256853  Sterimol/B1: 3.05462  Sterimol/B2: 3.92222  Sterimol/B3: 3.97339
  Sterimol/B4: 4.72755  Sterimol/L: 20.3791 
 
 Surface and Volume Properties
  Accessible surface: 598.757  Positive charged surface: 425.202  Negative charged surface: 173.555  Volume: 307.125
  Hydrophobic surface: 461.264  Hydrophilic surface: 137.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032304
ANALYTICONDISCOVERY-ZINC04236462