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ANALYTICONDISCOVERY-ZINC04236462

 MMsINC code: MMs00032304
Type: Ionized
Formula: C17H23N2O4+
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C([NH2+]CC2CC2)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)/p+1/t13-,14+,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=71.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -2.61801  SlogP: 0.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346888  Sterimol/B1: 2.72112  Sterimol/B2: 3.56318  Sterimol/B3: 4.51705
  Sterimol/B4: 4.58635  Sterimol/L: 20.181 
 
 Surface and Volume Properties
  Accessible surface: 598.308  Positive charged surface: 424.197  Negative charged surface: 174.111  Volume: 312.375
  Hydrophobic surface: 457.715  Hydrophilic surface: 140.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00032303
ANALYTICONDISCOVERY-ZINC04236462