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NCID-ZINC05540120

 MMsINC code: MMs02471494
Type: Ionized
Formula: C18H29O5-
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)/p-1/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=17.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.425 g/mol  logS: -4.78406  SlogP: 2.343  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0273435  Sterimol/B1: 2.32141  Sterimol/B2: 3.14857  Sterimol/B3: 3.60247
  Sterimol/B4: 8.98047  Sterimol/L: 21.805 
 
 Surface and Volume Properties
  Accessible surface: 686.697  Positive charged surface: 470.06  Negative charged surface: 216.637  Volume: 341.125
  Hydrophobic surface: 466.923  Hydrophilic surface: 219.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02471493
NCID-ZINC05540120