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AURORAFEINCHEMIE-ZINC04064717

 MMsINC code: MMs00465335
Type: Neutral
Formula: C24H29NO4
SMILES:   O(C)c1cc(OC)ccc1C1N(CCC2(O)C1CCCC2)C(=O)c1ccccc1
InChI:   InChI=1/C24H29NO4/c1-28-18-11-12-19(21(16-18)29-2)22-20-10-6-7-13-24(20,27)14-15-25(22)23(26)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,20,22,27H,6-7,10,13-15H2,1-2H3/t20-,22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -4.78745  SlogP: 4.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18299  Sterimol/B1: 2.08561  Sterimol/B2: 3.63021  Sterimol/B3: 5.01672
  Sterimol/B4: 10.9742  Sterimol/L: 14.4242 
 
 Surface and Volume Properties
  Accessible surface: 629.812  Positive charged surface: 456.555  Negative charged surface: 173.257  Volume: 387.75
  Hydrophobic surface: 572.259  Hydrophilic surface: 57.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.