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CHEMSTAR-ZINC03183854

 MMsINC code: MMs01085301
Type: Neutral
Formula: C21H19NO6
SMILES:   O=C1N(c2ccccc2C(OCCCCC)=O)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C21H19NO6/c1-2-3-6-11-28-21(27)15-7-4-5-8-17(15)22-18(23)14-10-9-13(20(25)26)12-16(14)19(22)24/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=87.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -5.66914  SlogP: 3.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595274  Sterimol/B1: 3.72825  Sterimol/B2: 3.90006  Sterimol/B3: 4.27677
  Sterimol/B4: 10.1896  Sterimol/L: 17.3074 
 
 Surface and Volume Properties
  Accessible surface: 662.122  Positive charged surface: 401.332  Negative charged surface: 260.79  Volume: 351.25
  Hydrophobic surface: 454.807  Hydrophilic surface: 207.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01085302
CHEMSTAR-ZINC03183854