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ENAMINE-ZINC03508997

MMsINC code: MMs01481569

Type: Neutral
Formula: C19H25NO5
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C19H25NO5/c21-18(20-15-4-1-2-5-15)13-25-19(22)14-7-9-16(10-8-14)24-12-17-6-3-11-23-17/h7-10,15,17H,1-6,11-13H2,(H,20,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.411 g/mol  logS: -3.6405  SlogP: 2.46  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202624  Sterimol/B1: 2.48585  Sterimol/B2: 3.25112  Sterimol/B3: 3.74373
  Sterimol/B4: 7.40954  Sterimol/L: 21.5315 
 
 Surface and Volume Properties
  Accessible surface: 664.461  Positive charged surface: 479.452  Negative charged surface: 185.009  Volume: 338.5
  Hydrophobic surface: 566.082  Hydrophilic surface: 98.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.