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PUBCHEM-ZINC05853924

 MMsINC code: MMs03418509
Type: Ionized
Formula: C15H28NO4+
SMILES:   OC1C(O)C([NH+](C\C=C(/CC=C(C)C)\C)C1CO)CO
InChI:   InChI=1/C15H27NO4/c1-10(2)4-5-11(3)6-7-16-12(8-17)14(19)15(20)13(16)9-18/h4,6,12-15,17-20H,5,7-9H2,1-3H3/p+1/b11-6+/t12-,13+,14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.392 g/mol  logS: -1.61824  SlogP: -1.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870363  Sterimol/B1: 3.05508  Sterimol/B2: 3.35521  Sterimol/B3: 4.42352
  Sterimol/B4: 5.56869  Sterimol/L: 16.0294 
 
 Surface and Volume Properties
  Accessible surface: 546.7  Positive charged surface: 428.451  Negative charged surface: 118.249  Volume: 303
  Hydrophobic surface: 381.54  Hydrophilic surface: 165.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03418508
PUBCHEM-ZINC05853924