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CHEMDIV-ZINC06751322

 MMsINC code: MMs01014271
Type: Neutral
Formula: C25H27NO4
SMILES:   O1c2c(c3c(oc(C(=O)NCCc4ccccc4)c3C)cc2)C(O)CC12CCCC2
InChI:   InChI=1/C25H27NO4/c1-16-21-19(29-23(16)24(28)26-14-11-17-7-3-2-4-8-17)9-10-20-22(21)18(27)15-25(30-20)12-5-6-13-25/h2-4,7-10,18,27H,5-6,11-15H2,1H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -6.24703  SlogP: 4.93789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363062  Sterimol/B1: 2.187  Sterimol/B2: 3.34768  Sterimol/B3: 4.27067
  Sterimol/B4: 7.31775  Sterimol/L: 22.3824 
 
 Surface and Volume Properties
  Accessible surface: 690.174  Positive charged surface: 461.569  Negative charged surface: 223.512  Volume: 393.625
  Hydrophobic surface: 609.696  Hydrophilic surface: 80.478
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.