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CHEMDIV-ZINC06940692

 MMsINC code: MMs01066044
Type: Neutral
Formula: C25H27NO4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4ccccc4)c3C)cc2)C(O)CC12CCCCC2
InChI:   InChI=1/C25H27NO4/c1-16-21-19(29-23(16)24(28)26-15-17-8-4-2-5-9-17)10-11-20-22(21)18(27)14-25(30-20)12-6-3-7-13-25/h2,4-5,8-11,18,27H,3,6-7,12-15H2,1H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -6.70078  SlogP: 5.55192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465852  Sterimol/B1: 2.12083  Sterimol/B2: 3.76039  Sterimol/B3: 3.96602
  Sterimol/B4: 7.18193  Sterimol/L: 20.0746 
 
 Surface and Volume Properties
  Accessible surface: 671.337  Positive charged surface: 454.845  Negative charged surface: 211.121  Volume: 394.25
  Hydrophobic surface: 588.622  Hydrophilic surface: 82.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.