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SIAL-ZINC03924682

 MMsINC code: MMs03915578
Type: Neutral
Formula: C17H30N2O5
SMILES:   O1C(C(=O)NC(CC(C)C)C(=O)NCCC(C)C)C1C(OCC)=O
InChI:   InChI=1/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.436 g/mol  logS: -4.08138  SlogP: 1.0101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085339  Sterimol/B1: 2.11062  Sterimol/B2: 2.27178  Sterimol/B3: 5.91215
  Sterimol/B4: 9.98999  Sterimol/L: 17.614 
 
 Surface and Volume Properties
  Accessible surface: 676.676  Positive charged surface: 480.005  Negative charged surface: 196.671  Volume: 345.375
  Hydrophobic surface: 448.418  Hydrophilic surface: 228.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.