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NCID-ZINC04404039

 MMsINC code: MMs02385014
Type: Neutral
Formula: C18H32O4
SMILES:   O1C(CC2OC2CCCCC)C1CCCCCCCC(O)=O
InChI:   InChI=1/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/t14-,15+,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.45 g/mol  logS: -4.47864  SlogP: 4.3069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186024  Sterimol/B1: 2.17269  Sterimol/B2: 2.55032  Sterimol/B3: 2.86069
  Sterimol/B4: 10.5218  Sterimol/L: 19.6527 
 
 Surface and Volume Properties
  Accessible surface: 683.642  Positive charged surface: 486.425  Negative charged surface: 197.217  Volume: 340.875
  Hydrophobic surface: 512.753  Hydrophilic surface: 170.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02385015
NCID-ZINC04404039