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ENAMINE-ZINC05199547

 MMsINC code: MMs01595835
Type: Neutral
Formula: C24H29NO5
SMILES:   o1c2c(cccc2)c(COC)c1C(OCC(=O)NCC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C24H29NO5/c1-28-12-19-18-4-2-3-5-20(18)30-22(19)23(27)29-13-21(26)25-14-24-9-15-6-16(10-24)8-17(7-15)11-24/h2-5,15-17H,6-14H2,1H3,(H,25,26)/t15-,16+,17-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -7.37135  SlogP: 4.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299161  Sterimol/B1: 1.969  Sterimol/B2: 3.12998  Sterimol/B3: 4.44562
  Sterimol/B4: 9.38756  Sterimol/L: 20.511 
 
 Surface and Volume Properties
  Accessible surface: 710.034  Positive charged surface: 524.383  Negative charged surface: 180.185  Volume: 394.125
  Hydrophobic surface: 614.936  Hydrophilic surface: 95.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.