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ENAMINE-ZINC06423162

MMsINC code: MMs01663101

Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C24H27NO5/c1-14(24-10-15-6-16(11-24)8-17(7-15)12-24)25-22(27)13-29-23(28)21-9-19(26)18-4-2-3-5-20(18)30-21/h2-5,9,14-17H,6-8,10-13H2,1H3,(H,25,27)/t14-,15-,16+,17-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -7.40626  SlogP: 3.4099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454536  Sterimol/B1: 2.20141  Sterimol/B2: 3.32285  Sterimol/B3: 6.11159
  Sterimol/B4: 6.28625  Sterimol/L: 20.2816 
 
 Surface and Volume Properties
  Accessible surface: 675.202  Positive charged surface: 441.359  Negative charged surface: 233.844  Volume: 385
  Hydrophobic surface: 534.25  Hydrophilic surface: 140.952
 
 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.