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PUBCHEM-ZINC06395088

 MMsINC code: MMs03705340
Type: Neutral
Formula: C19H21NO4
SMILES:   Oc1ccccc1\C=C\1/C(C(OC)=O)=C(N(C/1=O)C1CCCC1)C
InChI:   InChI=1/C19H21NO4/c1-12-17(19(23)24-2)15(11-13-7-3-6-10-16(13)21)18(22)20(12)14-8-4-5-9-14/h3,6-7,10-11,14,21H,4-5,8-9H2,1-2H3/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.67973  SlogP: 3.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107574  Sterimol/B1: 2.28259  Sterimol/B2: 3.19529  Sterimol/B3: 3.69669
  Sterimol/B4: 10.6364  Sterimol/L: 13.2061 
 
 Surface and Volume Properties
  Accessible surface: 568.875  Positive charged surface: 400.77  Negative charged surface: 168.105  Volume: 318.5
  Hydrophobic surface: 488.376  Hydrophilic surface: 80.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.