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AURORAFEINCHEMIE-ZINC02150586

 MMsINC code: MMs00451656
Type: Neutral
Formula: C21H24N2O7
SMILES:   O1c2cc(OCC(=O)NC(C(=O)NC(C(O)=O)C)C)ccc2C2=C(CCCC2)C1=O
InChI:   InChI=1/C21H24N2O7/c1-11(19(25)23-12(2)20(26)27)22-18(24)10-29-13-7-8-15-14-5-3-4-6-16(14)21(28)30-17(15)9-13/h7-9,11-12H,3-6,10H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -5.09253  SlogP: 1.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205497  Sterimol/B1: 2.22161  Sterimol/B2: 3.21097  Sterimol/B3: 5.04998
  Sterimol/B4: 5.91656  Sterimol/L: 22.9278 
 
 Surface and Volume Properties
  Accessible surface: 700.883  Positive charged surface: 449.015  Negative charged surface: 251.868  Volume: 379.875
  Hydrophobic surface: 426.049  Hydrophilic surface: 274.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00451657
AURORAFEINCHEMIE-ZINC02150586