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CHEMDIV-ZINC03175445

 MMsINC code: MMs00910156
Type: Neutral
Formula: C17H32N2O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H32N2O5/c1-10(2)8-12(19-16(23)24-17(5,6)7)14(20)18-13(15(21)22)9-11(3)4/h10-13H,8-9H2,1-7H3,(H,18,20)(H,19,23)(H,21,22)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.452 g/mol  logS: -4.10881  SlogP: 2.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130916  Sterimol/B1: 1.969  Sterimol/B2: 3.71865  Sterimol/B3: 5.0494
  Sterimol/B4: 9.32222  Sterimol/L: 16.0487 
 
 Surface and Volume Properties
  Accessible surface: 631.397  Positive charged surface: 437.617  Negative charged surface: 193.78  Volume: 351.875
  Hydrophobic surface: 375.276  Hydrophilic surface: 256.121
 
 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


MMs00910157
CHEMDIV-ZINC03175445