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IBS-ZINC02101942

 MMsINC code: MMs01785225
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)=72.2769 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: 0.12384  Sterimol/B1: 2.86566  Sterimol/B2: 3.50239  Sterimol/B3: 4.42426
  Sterimol/B4: 7.03994  Sterimol/L: 15.2843 
 
 Surface and Volume Properties
  Accessible surface: 549.103  Positive charged surface: 395.321  Negative charged surface: 153.782  Volume: 318.75
  Hydrophobic surface: 440.302  Hydrophilic surface: 108.801
 
 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:


MMs01785224
IBS-ZINC02101942