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NCID-ZINC01761056

 MMsINC code: MMs02367319
Type: Neutral
Formula: C18H30O3
SMILES:   O=C1CCC(CCCCCC)=C1CCCCCCC(O)=O
InChI:   InChI=1/C18H30O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h2-14H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=4.96111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.435 g/mol  logS: -4.76359  SlogP: 5.0415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496639  Sterimol/B1: 2.45527  Sterimol/B2: 2.94856  Sterimol/B3: 3.98164
  Sterimol/B4: 10.4094  Sterimol/L: 18.2801 
 
 Surface and Volume Properties
  Accessible surface: 633.613  Positive charged surface: 461.66  Negative charged surface: 171.954  Volume: 323.5
  Hydrophobic surface: 465.978  Hydrophilic surface: 167.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02367320
NCID-ZINC01761056