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ENAMINE-ZINC03313006

MMsINC code: MMs01365106

Type: Neutral
Formula: C16H21NO4
SMILES:   Oc1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C16H21NO4/c1-11-4-2-3-5-14(11)17-15(19)10-21-16(20)12-6-8-13(18)9-7-12/h6-9,11,14,18H,2-5,10H2,1H3,(H,17,19)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.25014  SlogP: 2.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417584  Sterimol/B1: 2.1358  Sterimol/B2: 2.43968  Sterimol/B3: 4.68283
  Sterimol/B4: 6.15327  Sterimol/L: 17.7057 
 
 Surface and Volume Properties
  Accessible surface: 559.356  Positive charged surface: 375.231  Negative charged surface: 184.125  Volume: 285.375
  Hydrophobic surface: 410.222  Hydrophilic surface: 149.134
 
 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.