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NCID-ZINC05783328

 MMsINC code: MMs02497505
Type: Neutral
Formula: C19H36O3
SMILES:   O1C(CCCCC)C(O)CC1C(O)CCCCCCCC=C
InChI:   InChI=1/C19H36O3/c1-3-5-7-8-9-10-12-13-16(20)19-15-17(21)18(22-19)14-11-6-4-2/h3,16-21H,1,4-15H2,2H3/t16-,17+,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=43.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.494 g/mol  logS: -5.53627  SlogP: 4.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285673  Sterimol/B1: 2.47333  Sterimol/B2: 2.61761  Sterimol/B3: 3.63232
  Sterimol/B4: 10.3864  Sterimol/L: 20.0618 
 
 Surface and Volume Properties
  Accessible surface: 696.87  Positive charged surface: 542.489  Negative charged surface: 154.381  Volume: 356.375
  Hydrophobic surface: 532.539  Hydrophilic surface: 164.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.