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IBS-ZINC04085522

 MMsINC code: MMs01879635
Type: Neutral
Formula: C25H25NO4
SMILES:   O1c2c(C=C(\C=C\3/Oc4c(ccc(O)c4CN4CCCCC4)C/3=O)C1C)cccc2
InChI:   InChI=1/C25H25NO4/c1-16-18(13-17-7-3-4-8-22(17)29-16)14-23-24(28)19-9-10-21(27)20(25(19)30-23)15-26-11-5-2-6-12-26/h3-4,7-10,13-14,16,27H,2,5-6,11-12,15H2,1H3/b23-14-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -5.85398  SlogP: 4.968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935727  Sterimol/B1: 2.06838  Sterimol/B2: 5.59177  Sterimol/B3: 6.22365
  Sterimol/B4: 6.43157  Sterimol/L: 16.0906 
 
 Surface and Volume Properties
  Accessible surface: 634.52  Positive charged surface: 407.194  Negative charged surface: 227.326  Volume: 388.125
  Hydrophobic surface: 523.439  Hydrophilic surface: 111.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs01879636
IBS-ZINC04085522