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IBS-ZINC02098086

 MMsINC code: MMs01784177
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C21H19NO6/c1-12-15-8-7-14(23)11-17(15)28-21(27)16(12)9-10-18(24)22-19(20(25)26)13-5-3-2-4-6-13/h2-8,11,19,23H,9-10H2,1H3,(H,22,24)(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -4.44919  SlogP: 2.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568638  Sterimol/B1: 2.89769  Sterimol/B2: 3.76326  Sterimol/B3: 4.37378
  Sterimol/B4: 6.17459  Sterimol/L: 19.4936 
 
 Surface and Volume Properties
  Accessible surface: 637.556  Positive charged surface: 350.94  Negative charged surface: 286.616  Volume: 345.375
  Hydrophobic surface: 417.057  Hydrophilic surface: 220.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01784178
IBS-ZINC02098086