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AURORAFEINCHEMIE-ZINC02104980

 MMsINC code: MMs00450090
Type: Neutral
Formula: C24H21NO6
SMILES:   O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCC(=O)NC(C(O)=O)C)C1=O
InChI:   InChI=1/C24H21NO6/c1-13-16(8-9-22(26)25-14(2)23(27)28)24(29)31-21-11-20-18(10-17(13)21)19(12-30-20)15-6-4-3-5-7-15/h3-7,10-12,14H,8-9H2,1-2H3,(H,25,26)(H,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -7.24216  SlogP: 4.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351542  Sterimol/B1: 2.52143  Sterimol/B2: 4.89675  Sterimol/B3: 5.16467
  Sterimol/B4: 6.54126  Sterimol/L: 20.411 
 
 Surface and Volume Properties
  Accessible surface: 693.115  Positive charged surface: 379.121  Negative charged surface: 308.999  Volume: 387.375
  Hydrophobic surface: 474.679  Hydrophilic surface: 218.436
 
 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


MMs00450091
AURORAFEINCHEMIE-ZINC02104980