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PUBCHEM-ZINC02920832

 MMsINC code: MMs02959799
Type: Neutral
Formula: C20H19NO4
SMILES:   O=C1N(C(=O)C2C1C1C3C(C2C=C1)C3)c1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C20H19NO4/c1-2-25-20(24)10-4-3-5-11(8-10)21-18(22)16-12-6-7-13(15-9-14(12)15)17(16)19(21)23/h3-8,12-17H,2,9H2,1H3/t12-,13+,14+,15-,16-,17+

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Potential Energy
Epot(MMFF94)=111.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -3.99911  SlogP: 2.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482752  Sterimol/B1: 3.52758  Sterimol/B2: 3.66106  Sterimol/B3: 4.17459
  Sterimol/B4: 5.16305  Sterimol/L: 18.7361 
 
 Surface and Volume Properties
  Accessible surface: 572.244  Positive charged surface: 376.681  Negative charged surface: 195.563  Volume: 314.625
  Hydrophobic surface: 423.119  Hydrophilic surface: 149.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.