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AURORAFEINCHEMIE-ZINC04040923

 MMsINC code: MMs00463979
Type: Neutral
Formula: C19H31NO4
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CNC(CO)(CO)C)C1=O
InChI:   InChI=1/C19H31NO4/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/h13-16,20-22H,1,4-11H2,2-3H3/t13-,14-,15+,16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=110.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -3.07721  SlogP: 1.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747544  Sterimol/B1: 2.70606  Sterimol/B2: 3.41596  Sterimol/B3: 4.83112
  Sterimol/B4: 5.61022  Sterimol/L: 17.0742 
 
 Surface and Volume Properties
  Accessible surface: 571.325  Positive charged surface: 428.188  Negative charged surface: 143.137  Volume: 337.375
  Hydrophobic surface: 376.961  Hydrophilic surface: 194.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00463980
AURORAFEINCHEMIE-ZINC04040923