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PUBCHEM-ZINC02756189

MMsINC code: MMs02917649

Type: Neutral
Formula: C17H25NO4
SMILES:   O(CCCC(=O)NC(CC(C)C)C(OC)=O)c1ccccc1
InChI:   InChI=1/C17H25NO4/c1-13(2)12-15(17(20)21-3)18-16(19)10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,18,19)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.39 g/mol  logS: -3.65911  SlogP: 2.5495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431404  Sterimol/B1: 2.17721  Sterimol/B2: 2.94809  Sterimol/B3: 4.9185
  Sterimol/B4: 7.26899  Sterimol/L: 19.3297 
 
 Surface and Volume Properties
  Accessible surface: 612.937  Positive charged surface: 435.487  Negative charged surface: 177.449  Volume: 315.375
  Hydrophobic surface: 506.942  Hydrophilic surface: 105.995
 
 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.