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CHEMSTAR-ZINC04016135

 MMsINC code: MMs01087269
Type: Neutral
Formula: C14H17N3O4
SMILES:   Oc1cc2c([nH]cc2CC(N)C(=O)NC(C(O)=O)C)cc1
InChI:   InChI=1/C14H17N3O4/c1-7(14(20)21)17-13(19)11(15)4-8-6-16-12-3-2-9(18)5-10(8)12/h2-3,5-7,11,16,18H,4,15H2,1H3,(H,17,19)(H,20,21)/t7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -1.53484  SlogP: 0.33257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465991  Sterimol/B1: 2.12809  Sterimol/B2: 3.59897  Sterimol/B3: 4.72079
  Sterimol/B4: 5.50894  Sterimol/L: 16.4644 
 
 Surface and Volume Properties
  Accessible surface: 519.412  Positive charged surface: 319.029  Negative charged surface: 197.841  Volume: 267.5
  Hydrophobic surface: 234.989  Hydrophilic surface: 284.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.