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NCID-ZINC05540199

 MMsINC code: MMs02471527
Type: Neutral
Formula: C18H34O5
SMILES:   OC(C(O)CCCCCCCCC(O)=O)C(=O)CCCCCC
InChI:   InChI=1/C18H34O5/c1-2-3-4-9-12-15(19)18(23)16(20)13-10-7-5-6-8-11-14-17(21)22/h16,18,20,23H,2-14H2,1H3,(H,21,22)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=23.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.465 g/mol  logS: -4.33077  SlogP: 3.4531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0169024  Sterimol/B1: 2.2834  Sterimol/B2: 2.62917  Sterimol/B3: 3.26597
  Sterimol/B4: 7.232  Sterimol/L: 25.1145 
 
 Surface and Volume Properties
  Accessible surface: 694.717  Positive charged surface: 527.962  Negative charged surface: 166.756  Volume: 348.75
  Hydrophobic surface: 474.063  Hydrophilic surface: 220.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02471528
NCID-ZINC05540199