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ANALYTICONDISCOVERY-ZINC04236086

 MMsINC code: MMs00031853
Type: Neutral
Formula: C13H16N2O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(N)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)/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=82.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -1.93811  SlogP: 0.7286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304721  Sterimol/B1: 3.08803  Sterimol/B2: 3.49822  Sterimol/B3: 4.09396
  Sterimol/B4: 4.15686  Sterimol/L: 16.4266 
 
 Surface and Volume Properties
  Accessible surface: 490.159  Positive charged surface: 355.502  Negative charged surface: 134.657  Volume: 243.25
  Hydrophobic surface: 350.224  Hydrophilic surface: 139.935
 
 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


MMs00031854
ANALYTICONDISCOVERY-ZINC04236086