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IBS-ZINC02092494

 MMsINC code: MMs01782644
Type: Neutral
Formula: C26H27NO4
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2ccc(cc2)CCCC)C1=O
InChI:   InChI=1/C26H27NO4/c1-4-5-6-18-7-9-19(10-8-18)27-25(28)12-11-20-17(3)22-13-21-16(2)15-30-23(21)14-24(22)31-26(20)29/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -8.49664  SlogP: 6.19519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212214  Sterimol/B1: 2.81963  Sterimol/B2: 2.92439  Sterimol/B3: 3.99508
  Sterimol/B4: 7.5705  Sterimol/L: 24.216 
 
 Surface and Volume Properties
  Accessible surface: 748.35  Positive charged surface: 455.368  Negative charged surface: 287.575  Volume: 413.75
  Hydrophobic surface: 617.783  Hydrophilic surface: 130.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.