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ASINEX-ZINC00294389

MMsINC code: MMs00111636

Type: Neutral
Formula: C20H25NO4
SMILES:   O=C1\C(=C(\Nc2ccccc2)/CCC)\C(=O)CC(C)(C)C1C(OC)=O
InChI:   InChI=1/C20H25NO4/c1-5-9-14(21-13-10-7-6-8-11-13)16-15(22)12-20(2,3)17(18(16)23)19(24)25-4/h6-8,10-11,17,21H,5,9,12H2,1-4H3/b16-14-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -4.57697  SlogP: 3.51  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171277  Sterimol/B1: 2.41418  Sterimol/B2: 2.91229  Sterimol/B3: 5.04882
  Sterimol/B4: 10.2064  Sterimol/L: 13.4555 
 
 Surface and Volume Properties
  Accessible surface: 577.081  Positive charged surface: 380.65  Negative charged surface: 196.431  Volume: 340.875
  Hydrophobic surface: 448.978  Hydrophilic surface: 128.103
 
 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.