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PUBCHEM-ZINC04598844

 MMsINC code: MMs03139667
Type: Neutral
Formula: C17H30N2O3
SMILES:   O1CCCC1CNC(=O)CCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C17H30N2O3/c1-12-5-3-7-15(13(12)2)19-17(21)9-8-16(20)18-11-14-6-4-10-22-14/h12-15H,3-11H2,1-2H3,(H,18,20)(H,19,21)/t12-,13-,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.438 g/mol  logS: -2.58267  SlogP: 2.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331069  Sterimol/B1: 2.53775  Sterimol/B2: 2.94936  Sterimol/B3: 4.62175
  Sterimol/B4: 4.91089  Sterimol/L: 20.3505 
 
 Surface and Volume Properties
  Accessible surface: 612.295  Positive charged surface: 478.661  Negative charged surface: 133.634  Volume: 322
  Hydrophobic surface: 480.001  Hydrophilic surface: 132.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.