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AURORAFEINCHEMIE-ZINC05158569

 MMsINC code: MMs00472507
Type: Neutral
Formula: C12H16N2O4
SMILES:   O(C)c1cc(ccc1)CNC(=O)NC(C(O)=O)C
InChI:   InChI=1/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -1.74566  SlogP: 1.2339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0490532  Sterimol/B1: 2.83996  Sterimol/B2: 3.06648  Sterimol/B3: 3.87622
  Sterimol/B4: 5.00003  Sterimol/L: 15.9538 
 
 Surface and Volume Properties
  Accessible surface: 496.631  Positive charged surface: 338.537  Negative charged surface: 158.093  Volume: 236.625
  Hydrophobic surface: 307.173  Hydrophilic surface: 189.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00472508
AURORAFEINCHEMIE-ZINC05158569