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NCID-ZINC04727026

 MMsINC code: MMs02398790
Type: Neutral
Formula: C17H32O3
SMILES:   OC1C(CCC1O)CCCCCCCCCCC(=O)C
InChI:   InChI=1/C17H32O3/c1-14(18)10-8-6-4-2-3-5-7-9-11-15-12-13-16(19)17(15)20/h15-17,19-20H,2-13H2,1H3/t15-,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=36.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.44 g/mol  logS: -4.04488  SlogP: 3.6082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189988  Sterimol/B1: 3.02781  Sterimol/B2: 3.22912  Sterimol/B3: 3.45628
  Sterimol/B4: 3.86185  Sterimol/L: 22.8369 
 
 Surface and Volume Properties
  Accessible surface: 628.297  Positive charged surface: 502.036  Negative charged surface: 126.261  Volume: 316.125
  Hydrophobic surface: 508.755  Hydrophilic surface: 119.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.