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CHEMDIV-ZINC04077828

 MMsINC code: MMs00925172
Type: Neutral
Formula: C17H18N2O6
SMILES:   O=C1N(C2CCN(CC2)C(OCC)=O)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C17H18N2O6/c1-2-25-17(24)18-7-5-11(6-8-18)19-14(20)12-4-3-10(16(22)23)9-13(12)15(19)21/h3-4,9,11H,2,5-8H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -2.92712  SlogP: 1.6017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504211  Sterimol/B1: 2.33184  Sterimol/B2: 2.70636  Sterimol/B3: 4.34786
  Sterimol/B4: 6.0665  Sterimol/L: 19.4757 
 
 Surface and Volume Properties
  Accessible surface: 578.662  Positive charged surface: 380.024  Negative charged surface: 198.638  Volume: 306.25
  Hydrophobic surface: 358.599  Hydrophilic surface: 220.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00925173
CHEMDIV-ZINC04077828