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ENAMINE-ZINC03438868

 MMsINC code: MMs01442682
Type: Neutral
Formula: C18H21NO4
SMILES:   Oc1c2c(ccc1C(OCC(=O)NC(CC)CC)=O)cccc2
InChI:   InChI=1/C18H21NO4/c1-3-13(4-2)19-16(20)11-23-18(22)15-10-9-12-7-5-6-8-14(12)17(15)21/h5-10,13,21H,3-4,11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -4.51307  SlogP: 3.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438093  Sterimol/B1: 2.16558  Sterimol/B2: 2.30927  Sterimol/B3: 5.21781
  Sterimol/B4: 6.30277  Sterimol/L: 18.0896 
 
 Surface and Volume Properties
  Accessible surface: 591.746  Positive charged surface: 377.782  Negative charged surface: 202.027  Volume: 309.75
  Hydrophobic surface: 453.668  Hydrophilic surface: 138.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.