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PUBCHEM-ZINC05912479

 MMsINC code: MMs03441658
Type: Ionized
Formula: C19H31NO4
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH2+]C(C[O-])(CO)C)C1=O
InChI:   InChI=1/C19H30NO4/c1-12-5-4-6-18(2)8-16-13(7-15(12)18)14(17(23)24-16)9-20-19(3,10-21)11-22/h13-16,20-21H,1,4-11H2,2-3H3/q-1/p+1/t13-,14-,15+,16+,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=44.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -3.12434  SlogP: 1.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782387  Sterimol/B1: 2.69444  Sterimol/B2: 3.7902  Sterimol/B3: 5.32297
  Sterimol/B4: 5.95029  Sterimol/L: 16.7275 
 
 Surface and Volume Properties
  Accessible surface: 572.707  Positive charged surface: 394.508  Negative charged surface: 178.199  Volume: 340.125
  Hydrophobic surface: 375.212  Hydrophilic surface: 197.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs03441657
PUBCHEM-ZINC05912479