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ENAMINE-ZINC05079236

 MMsINC code: MMs01584737
Type: Neutral
Formula: C20H23NO4
SMILES:   Oc1cc2c(cc1C(OCC(=O)NC1CCCCC1C)=O)cccc2
InChI:   InChI=1/C20H23NO4/c1-13-6-2-5-9-17(13)21-19(23)12-25-20(24)16-10-14-7-3-4-8-15(14)11-18(16)22/h3-4,7-8,10-11,13,17,22H,2,5-6,9,12H2,1H3,(H,21,23)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -5.12802  SlogP: 3.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549449  Sterimol/B1: 2.10705  Sterimol/B2: 5.03167  Sterimol/B3: 5.04991
  Sterimol/B4: 6.78051  Sterimol/L: 18.1799 
 
 Surface and Volume Properties
  Accessible surface: 616.921  Positive charged surface: 398.258  Negative charged surface: 206.68  Volume: 334.125
  Hydrophobic surface: 491.381  Hydrophilic surface: 125.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.