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IBS-ZINC04089522

MMsINC code: MMs01880103

Type: Neutral
Formula: C25H29NO5
SMILES:   O1c2cc(\C=C\C(=O)N3CCc4cc(OC)c(OC)cc4C3)c(OCC)cc2CC1C
InChI:   InChI=1/C25H29NO5/c1-5-30-21-13-19-10-16(2)31-22(19)12-18(21)6-7-25(27)26-9-8-17-11-23(28-3)24(29-4)14-20(17)15-26/h6-7,11-14,16H,5,8-10,15H2,1-4H3/b7-6+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -4.92242  SlogP: 4.29034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476935  Sterimol/B1: 1.969  Sterimol/B2: 3.25036  Sterimol/B3: 4.77489
  Sterimol/B4: 11.3548  Sterimol/L: 18.2696 
 
 Surface and Volume Properties
  Accessible surface: 762.244  Positive charged surface: 570.911  Negative charged surface: 191.333  Volume: 418.25
  Hydrophobic surface: 648.608  Hydrophilic surface: 113.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.