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CHEMBLOCK-ZINC04727311

 MMsINC code: MMs00574350
Type: Neutral
Formula: C25H33NO5
SMILES:   O1C(CC(C)(C)c2ccccc2)(C)C(O)(N(CCc2cc(OC)c(OC)cc2)C1=O)C
InChI:   InChI=1/C25H33NO5/c1-23(2,19-10-8-7-9-11-19)17-24(3)25(4,28)26(22(27)31-24)15-14-18-12-13-20(29-5)21(16-18)30-6/h7-13,16,28H,14-15,17H2,1-6H3/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.541 g/mol  logS: -5.38233  SlogP: 4.53357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101872  Sterimol/B1: 2.20459  Sterimol/B2: 4.1566  Sterimol/B3: 5.69794
  Sterimol/B4: 7.08598  Sterimol/L: 20.378 
 
 Surface and Volume Properties
  Accessible surface: 697.695  Positive charged surface: 469.762  Negative charged surface: 227.933  Volume: 424.5
  Hydrophobic surface: 554.652  Hydrophilic surface: 143.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.