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ASINEX-ZINC04475802

 MMsINC code: MMs00339591
Type: Neutral
Formula: C16H19NO4
SMILES:   O1c2c(C3CC1(NC(=O)C3C(OC(C)C)=O)C)cccc2
InChI:   InChI=1/C16H19NO4/c1-9(2)20-15(19)13-11-8-16(3,17-14(13)18)21-12-7-5-4-6-10(11)12/h4-7,9,11,13H,8H2,1-3H3,(H,17,18)/t11-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -3.21911  SlogP: 1.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13456  Sterimol/B1: 2.60607  Sterimol/B2: 2.85647  Sterimol/B3: 4.64699
  Sterimol/B4: 7.32042  Sterimol/L: 13.2661 
 
 Surface and Volume Properties
  Accessible surface: 496.152  Positive charged surface: 317.986  Negative charged surface: 178.166  Volume: 276.25
  Hydrophobic surface: 358.725  Hydrophilic surface: 137.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.