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PUBCHEM-ZINC06175419

 MMsINC code: MMs03581552
Type: Neutral
Formula: C19H30N2O5
SMILES:   O1CC2(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C)CCCC2
InChI:   InChI=1/C19H30N2O5/c1-14(12-22)20-16(23)11-15-7-3-2-4-8-17(24)26-13-19(21-18(15)25)9-5-6-10-19/h2-3,14-15,22H,4-13H2,1H3,(H,20,23)(H,21,25)/b3-2+/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.458 g/mol  logS: -1.36326  SlogP: 1.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126145  Sterimol/B1: 3.88243  Sterimol/B2: 4.54424  Sterimol/B3: 5.78143
  Sterimol/B4: 6.2198  Sterimol/L: 15.3675 
 
 Surface and Volume Properties
  Accessible surface: 612.297  Positive charged surface: 458.5  Negative charged surface: 153.797  Volume: 356.375
  Hydrophobic surface: 452.679  Hydrophilic surface: 159.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.