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AURORAFEINCHEMIE-ZINC02114472

 MMsINC code: MMs00450522
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(C(C)=C(CC(=O)NC(C(O)=O)c3ccccc3)C1=O)c(O)cc(c2)C
InChI:   InChI=1/C21H19NO6/c1-11-8-15(23)18-12(2)14(21(27)28-16(18)9-11)10-17(24)22-19(20(25)26)13-6-4-3-5-7-13/h3-9,19,23H,10H2,1-2H3,(H,22,24)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -5.04119  SlogP: 2.82082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645686  Sterimol/B1: 3.3415  Sterimol/B2: 3.66727  Sterimol/B3: 4.47192
  Sterimol/B4: 5.11188  Sterimol/L: 19.3192 
 
 Surface and Volume Properties
  Accessible surface: 629.645  Positive charged surface: 365.492  Negative charged surface: 264.153  Volume: 346.875
  Hydrophobic surface: 434.517  Hydrophilic surface: 195.128
 
 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


MMs00450523
AURORAFEINCHEMIE-ZINC02114472