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PUBCHEM-ZINC06564168

 MMsINC code: MMs03798305
Type: Neutral
Formula: C18H32N2O4
SMILES:   OCC1(NC(=O)CC(CC=C)C(=O)NC(C(C)C)CO)CCCC1
InChI:   InChI=1/C18H32N2O4/c1-4-7-14(17(24)19-15(11-21)13(2)3)10-16(23)20-18(12-22)8-5-6-9-18/h4,13-15,21-22H,1,5-12H2,2-3H3,(H,19,24)(H,20,23)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.464 g/mol  logS: -1.86072  SlogP: 1.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129642  Sterimol/B1: 2.26271  Sterimol/B2: 3.65791  Sterimol/B3: 4.8318
  Sterimol/B4: 10.2339  Sterimol/L: 14.5761 
 
 Surface and Volume Properties
  Accessible surface: 633.495  Positive charged surface: 473.728  Negative charged surface: 159.767  Volume: 348.75
  Hydrophobic surface: 428.172  Hydrophilic surface: 205.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.