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PUBCHEM-ZINC00407202

 MMsINC code: MMs02677447
Type: Neutral
Formula: C15H11NO5
SMILES:   O1C=C(C(=O)c2c1c(C)c(OC(=O)C)cc2)c1nocc1
InChI:   InChI=1/C15H11NO5/c1-8-13(21-9(2)17)4-3-10-14(18)11(7-19-15(8)10)12-5-6-20-16-12/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.255 g/mol  logS: -3.57254  SlogP: 2.52452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0201209  Sterimol/B1: 2.0928  Sterimol/B2: 2.14033  Sterimol/B3: 3.82011
  Sterimol/B4: 6.50908  Sterimol/L: 16.6053 
 
 Surface and Volume Properties
  Accessible surface: 487.361  Positive charged surface: 237.207  Negative charged surface: 250.154  Volume: 248.875
  Hydrophobic surface: 391.124  Hydrophilic surface: 96.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.