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ENAMINE-ZINC04524369

 MMsINC code: MMs01545786
Type: Neutral
Formula: C25H29NO5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)C23CC4CC(C2)CC(C3)C4)=O)c1C
InChI:   InChI=1/C25H29NO5/c1-15-22(16(2)31-26-15)13-29-21-5-3-4-20(9-21)24(28)30-14-23(27)25-10-17-6-18(11-25)8-19(7-17)12-25/h3-5,9,17-19H,6-8,10-14H2,1-2H3/t17-,18+,19-,25-

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Potential Energy
Epot(MMFF94)=105.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -6.58724  SlogP: 5.07914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532796  Sterimol/B1: 2.47108  Sterimol/B2: 3.6142  Sterimol/B3: 5.21384
  Sterimol/B4: 6.32428  Sterimol/L: 20.9162 
 
 Surface and Volume Properties
  Accessible surface: 716.633  Positive charged surface: 461.486  Negative charged surface: 255.147  Volume: 405.125
  Hydrophobic surface: 615.983  Hydrophilic surface: 100.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.