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IBS-ZINC02665387

 MMsINC code: MMs01869801
Type: Neutral
Formula: C18H26O7
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)/t11-,12+,13+,14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=69.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.399 g/mol  logS: -3.68103  SlogP: 2.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116765  Sterimol/B1: 3.21808  Sterimol/B2: 3.79831  Sterimol/B3: 3.86335
  Sterimol/B4: 6.92468  Sterimol/L: 15.6101 
 
 Surface and Volume Properties
  Accessible surface: 553.49  Positive charged surface: 401.871  Negative charged surface: 151.619  Volume: 319.375
  Hydrophobic surface: 419.806  Hydrophilic surface: 133.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01869802
IBS-ZINC02665387