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AURORAFEINCHEMIE-ZINC04085325

 MMsINC code: MMs00468053
Type: Neutral
Formula: C25H19NO5
SMILES:   O1c2c(C=C(c3cc(ccc3)C(=O)NC(Cc3ccccc3)C(O)=O)C1=O)cccc2
InChI:   InChI=1/C25H19NO5/c27-23(26-21(24(28)29)13-16-7-2-1-3-8-16)19-11-6-10-17(14-19)20-15-18-9-4-5-12-22(18)31-25(20)30/h1-12,14-15,21H,13H2,(H,26,27)(H,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.429 g/mol  logS: -6.51983  SlogP: 3.57187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809824  Sterimol/B1: 2.55406  Sterimol/B2: 3.42691  Sterimol/B3: 5.82068
  Sterimol/B4: 9.25803  Sterimol/L: 18.0766 
 
 Surface and Volume Properties
  Accessible surface: 687.879  Positive charged surface: 360.615  Negative charged surface: 327.264  Volume: 384.625
  Hydrophobic surface: 517.764  Hydrophilic surface: 170.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00468054
AURORAFEINCHEMIE-ZINC04085325