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AURORAFEINCHEMIE-ZINC02154973

 MMsINC code: MMs00451802
Type: Neutral
Formula: C23H25NO6
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCC2CCC(CC2)C(O)=O)C1=O
InChI:   InChI=1/C23H25NO6/c1-12-11-29-19-9-20-17(7-16(12)19)13(2)18(23(28)30-20)8-21(25)24-10-14-3-5-15(6-4-14)22(26)27/h7,9,11,14-15H,3-6,8,10H2,1-2H3,(H,24,25)(H,26,27)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -5.55585  SlogP: 3.83102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582105  Sterimol/B1: 2.601  Sterimol/B2: 2.86356  Sterimol/B3: 5.24255
  Sterimol/B4: 6.47212  Sterimol/L: 19.3631 
 
 Surface and Volume Properties
  Accessible surface: 679.961  Positive charged surface: 419.194  Negative charged surface: 254.961  Volume: 381
  Hydrophobic surface: 493.038  Hydrophilic surface: 186.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00451803
AURORAFEINCHEMIE-ZINC02154973