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ENAMINE-ZINC03563363

 MMsINC code: MMs01510067
Type: Neutral
Formula: C18H27NO4
SMILES:   O(CC(C)C)c1ccc(cc1)C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C18H27NO4/c1-12(2)10-22-16-8-6-15(7-9-16)18(21)23-11-17(20)19-14(5)13(3)4/h6-9,12-14H,10-11H2,1-5H3,(H,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -3.77827  SlogP: 3.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204831  Sterimol/B1: 2.42703  Sterimol/B2: 4.06037  Sterimol/B3: 4.18481
  Sterimol/B4: 5.48824  Sterimol/L: 20.589 
 
 Surface and Volume Properties
  Accessible surface: 643.058  Positive charged surface: 432.686  Negative charged surface: 210.373  Volume: 330.875
  Hydrophobic surface: 464.12  Hydrophilic surface: 178.938
 
 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.