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NCID-ZINC05540125

 MMsINC code: MMs02471495
Type: Neutral
Formula: C18H30O5
SMILES:   O1C(C(=O)CCCCCCCC(O)=O)C1C(=O)CCCCCC
InChI:   InChI=1/C18H30O5/c1-2-3-4-8-11-14(19)17-18(23-17)15(20)12-9-6-5-7-10-13-16(21)22/h17-18H,2-13H2,1H3,(H,21,22)/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=18.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.433 g/mol  logS: -4.52361  SlogP: 3.6777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181824  Sterimol/B1: 2.55735  Sterimol/B2: 2.72137  Sterimol/B3: 3.38403
  Sterimol/B4: 9.18029  Sterimol/L: 22.1312 
 
 Surface and Volume Properties
  Accessible surface: 684.487  Positive charged surface: 490.594  Negative charged surface: 193.893  Volume: 338.875
  Hydrophobic surface: 472.09  Hydrophilic surface: 212.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02471496
NCID-ZINC05540125