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NCID-ZINC05607296

 MMsINC code: MMs02479967
Type: Neutral
Formula: C17H32N2O5
SMILES:   O(C(=O)C(NC(=O)NC(CC(C)C)C(OCC)=O)CC(C)C)CC
InChI:   InChI=1/C17H32N2O5/c1-7-23-15(20)13(9-11(3)4)18-17(22)19-14(10-12(5)6)16(21)24-8-2/h11-14H,7-10H2,1-6H3,(H2,18,19,22)/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.452 g/mol  logS: -4.19393  SlogP: 2.2412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0953482  Sterimol/B1: 3.18921  Sterimol/B2: 3.26089  Sterimol/B3: 5.00665
  Sterimol/B4: 6.728  Sterimol/L: 18.437 
 
 Surface and Volume Properties
  Accessible surface: 675.825  Positive charged surface: 489.661  Negative charged surface: 186.165  Volume: 356.25
  Hydrophobic surface: 446.33  Hydrophilic surface: 229.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.