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PUBCHEM-ZINC06735865

 MMsINC code: MMs03849800
Type: Neutral
Formula: C14H16N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C14H16N2O5/c1-7-11(13(18)21-3)12(16-14(19)15-7)8-4-5-9(17)10(6-8)20-2/h4-6,11-12,17H,1H2,2-3H3,(H2,15,16,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.291 g/mol  logS: -1.93593  SlogP: 1.1531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144713  Sterimol/B1: 2.11348  Sterimol/B2: 4.16966  Sterimol/B3: 4.20511
  Sterimol/B4: 7.10587  Sterimol/L: 13.6428 
 
 Surface and Volume Properties
  Accessible surface: 512.619  Positive charged surface: 367.206  Negative charged surface: 145.413  Volume: 263.5
  Hydrophobic surface: 311.579  Hydrophilic surface: 201.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.