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ASINEX-ZINC04987374

 MMsINC code: MMs00423779
Type: Neutral
Formula: C25H27NO5
SMILES:   O(C(C)C)c1ccc(cc1OC)C1CC(=O)C2=C(NC(=O)CC2c2cc(O)ccc2)C1
InChI:   InChI=1/C25H27NO5/c1-14(2)31-22-8-7-15(12-23(22)30-3)17-10-20-25(21(28)11-17)19(13-24(29)26-20)16-5-4-6-18(27)9-16/h4-9,12,14,17,19,27H,10-11,13H2,1-3H3,(H,26,29)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -4.41995  SlogP: 4.1923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0732083  Sterimol/B1: 3.5436  Sterimol/B2: 3.54771  Sterimol/B3: 5.38764
  Sterimol/B4: 7.65467  Sterimol/L: 19.2194 
 
 Surface and Volume Properties
  Accessible surface: 701.762  Positive charged surface: 473.078  Negative charged surface: 228.685  Volume: 401.5
  Hydrophobic surface: 502.198  Hydrophilic surface: 199.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.