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CHEMBRIDGE-ZINC02880709

 MMsINC code: MMs00733682
Type: Neutral
Formula: C19H18N2O5
SMILES:   O1CCCC1C(=O)Nc1cc(NC(=O)c2ccc(cc2)C(O)=O)ccc1
InChI:   InChI=1/C19H18N2O5/c22-17(12-6-8-13(9-7-12)19(24)25)20-14-3-1-4-15(11-14)21-18(23)16-5-2-10-26-16/h1,3-4,6-9,11,16H,2,5,10H2,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -4.22138  SlogP: 2.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279325  Sterimol/B1: 2.55097  Sterimol/B2: 2.80842  Sterimol/B3: 3.57413
  Sterimol/B4: 8.81392  Sterimol/L: 19.2595 
 
 Surface and Volume Properties
  Accessible surface: 616.492  Positive charged surface: 379.955  Negative charged surface: 236.537  Volume: 325.125
  Hydrophobic surface: 427.963  Hydrophilic surface: 188.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00733683
CHEMBRIDGE-ZINC02880709