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ENAMINE-ZINC06852085

 MMsINC code: MMs01706717
Type: Neutral
Formula: C17H22N2O4
SMILES:   o1nc(cc1C(OCC(=O)NC1C2CC3CC1CC(C2)C3)=O)C
InChI:   InChI=1/C17H22N2O4/c1-9-2-14(23-19-9)17(21)22-8-15(20)18-16-12-4-10-3-11(6-12)7-13(16)5-10/h2,10-13,16H,3-8H2,1H3,(H,18,20)/t10-,11+,12-,13+,16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.75288  SlogP: 2.08072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488591  Sterimol/B1: 3.57183  Sterimol/B2: 3.86692  Sterimol/B3: 3.89837
  Sterimol/B4: 4.30221  Sterimol/L: 18.2998 
 
 Surface and Volume Properties
  Accessible surface: 565.51  Positive charged surface: 387.54  Negative charged surface: 177.97  Volume: 297.75
  Hydrophobic surface: 456.389  Hydrophilic surface: 109.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.