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ANALYTICONDISCOVERY-ZINC04236086

 MMsINC code: MMs00031854
Type: Ionized
Formula: C13H17N2O4+
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C([NH3+])C1
InChI:   InChI=1/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/p+1/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=61.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -1.91372  SlogP: 0.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323838  Sterimol/B1: 2.815  Sterimol/B2: 3.78142  Sterimol/B3: 3.82087
  Sterimol/B4: 3.93193  Sterimol/L: 16.5819 
 
 Surface and Volume Properties
  Accessible surface: 501.495  Positive charged surface: 363.461  Negative charged surface: 138.033  Volume: 245.5
  Hydrophobic surface: 352.532  Hydrophilic surface: 148.963
 
 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:


MMs00031853
ANALYTICONDISCOVERY-ZINC04236086