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NCID-ZINC04721698

 MMsINC code: MMs02397185
Type: Neutral
Formula: C13H18N2O7
SMILES:   OC(C(O)C(=O)C(O)C(=O)NNc1ccccc1)C(O)CO
InChI:   InChI=1/C13H18N2O7/c16-6-8(17)9(18)10(19)11(20)12(21)13(22)15-14-7-4-2-1-3-5-7/h1-5,8-10,12,14,16-19,21H,6H2,(H,15,22)/t8-,9-,10+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=117.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.294 g/mol  logS: -0.60291  SlogP: -2.8653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547208  Sterimol/B1: 2.77394  Sterimol/B2: 3.16398  Sterimol/B3: 4.68444
  Sterimol/B4: 4.94964  Sterimol/L: 17.8158 
 
 Surface and Volume Properties
  Accessible surface: 541.555  Positive charged surface: 310.22  Negative charged surface: 231.334  Volume: 272.75
  Hydrophobic surface: 271.095  Hydrophilic surface: 270.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.