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ENAMINE-ZINC05454412

 MMsINC code: MMs01615730
Type: Neutral
Formula: C24H29NO4
SMILES:   O1c2c(ccc(OCC(=O)NC(C)C34CC5CC(C3)CC(C4)C5)c2)C(=CC1=O)C
InChI:   InChI=1/C24H29NO4/c1-14-5-23(27)29-21-9-19(3-4-20(14)21)28-13-22(26)25-15(2)24-10-16-6-17(11-24)8-18(7-16)12-24/h3-5,9,15-18H,6-8,10-13H2,1-2H3,(H,25,26)/t15-,16-,17+,18-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -7.36928  SlogP: 4.1088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440529  Sterimol/B1: 2.25974  Sterimol/B2: 3.26025  Sterimol/B3: 4.50195
  Sterimol/B4: 6.68904  Sterimol/L: 19.5125 
 
 Surface and Volume Properties
  Accessible surface: 663.181  Positive charged surface: 439.127  Negative charged surface: 224.055  Volume: 382.25
  Hydrophobic surface: 534.818  Hydrophilic surface: 128.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.