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MAYBRIDGE-ZINC04300820

 MMsINC code: MMs02164073
Type: Ionized
Formula: C18H28O5-2
SMILES:   O=C1C(CCCCCCCCCC1CCC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C18H30O5/c19-16(20)12-10-14-8-6-4-2-1-3-5-7-9-15(18(14)23)11-13-17(21)22/h14-15H,1-13H2,(H,19,20)(H,21,22)/p-2/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=50.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.417 g/mol  logS: -4.27373  SlogP: 1.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231225  Sterimol/B1: 3.73953  Sterimol/B2: 4.32119  Sterimol/B3: 4.80971
  Sterimol/B4: 8.14698  Sterimol/L: 12.2255 
 
 Surface and Volume Properties
  Accessible surface: 554.914  Positive charged surface: 338.689  Negative charged surface: 216.225  Volume: 327.375
  Hydrophobic surface: 337.71  Hydrophilic surface: 217.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02164072
MAYBRIDGE-ZINC04300820