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IBS-ZINC02665387

 MMsINC code: MMs01869802
Type: Ionized
Formula: C18H25O7-
SMILES:   O1C2OC3(OC2C2OC4(OC2C1C(=O)[O-])CCCCC4)CCCCC3
InChI:   InChI=1/C18H26O7/c19-15(20)13-11-12(23-17(22-11)7-3-1-4-8-17)14-16(21-13)25-18(24-14)9-5-2-6-10-18/h11-14,16H,1-10H2,(H,19,20)/p-1/t11-,12+,13+,14-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.391 g/mol  logS: -3.94148  SlogP: 0.9814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112288  Sterimol/B1: 3.17412  Sterimol/B2: 3.75229  Sterimol/B3: 4.44626
  Sterimol/B4: 6.56416  Sterimol/L: 15.8901 
 
 Surface and Volume Properties
  Accessible surface: 560.054  Positive charged surface: 397.875  Negative charged surface: 162.179  Volume: 317.25
  Hydrophobic surface: 431.751  Hydrophilic surface: 128.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs01869801
IBS-ZINC02665387