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AURORAFEINCHEMIE-ZINC06779477

 MMsINC code: MMs00481308
Type: Neutral
Formula: C24H31NO4
SMILES:   OC1CC(N(C1)C(=O)C12CC3CC(C1)CC(C2)C3)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C24H31NO4/c1-15-2-4-16(5-3-15)14-29-22(27)21-9-20(26)13-25(21)23(28)24-10-17-6-18(11-24)8-19(7-17)12-24/h2-5,17-21,26H,6-14H2,1H3/t17-,18+,19-,20-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -5.85305  SlogP: 3.48282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560349  Sterimol/B1: 3.51622  Sterimol/B2: 4.28617  Sterimol/B3: 4.31482
  Sterimol/B4: 6.31172  Sterimol/L: 19.4846 
 
 Surface and Volume Properties
  Accessible surface: 672.618  Positive charged surface: 479.241  Negative charged surface: 193.378  Volume: 387.5
  Hydrophobic surface: 575.417  Hydrophilic surface: 97.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.