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AURORAFEINCHEMIE-ZINC02101677

 MMsINC code: MMs00449919
Type: Neutral
Formula: C21H19NO7
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)CC(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C21H19NO7/c1-11-17(24)7-6-15-13(10-19(26)29-20(11)15)9-18(25)22-16(21(27)28)8-12-2-4-14(23)5-3-12/h2-7,10,16,23-24H,8-9H2,1H3,(H,22,25)(H,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -4.09686  SlogP: 1.91079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099369  Sterimol/B1: 2.73388  Sterimol/B2: 4.78699  Sterimol/B3: 5.49985
  Sterimol/B4: 6.55014  Sterimol/L: 14.2144 
 
 Surface and Volume Properties
  Accessible surface: 640.73  Positive charged surface: 372.782  Negative charged surface: 267.948  Volume: 354.25
  Hydrophobic surface: 373.789  Hydrophilic surface: 266.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00449920
AURORAFEINCHEMIE-ZINC02101677