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PUBCHEM-ZINC05132118

 MMsINC code: MMs03207076
Type: Neutral
Formula: C19H32O2
SMILES:   OC(=O)\C=C(\CCC1CCCC2C1(CCCC2(C)C)C)/C
InChI:   InChI=1/C19H32O2/c1-14(13-17(20)21)9-10-15-7-5-8-16-18(2,3)11-6-12-19(15,16)4/h13,15-16H,5-12H2,1-4H3,(H,20,21)/b14-13-/t15-,16+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.463 g/mol  logS: -7.75241  SlogP: 5.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151872  Sterimol/B1: 2.59081  Sterimol/B2: 3.74271  Sterimol/B3: 4.92138
  Sterimol/B4: 6.17162  Sterimol/L: 14.0507 
 
 Surface and Volume Properties
  Accessible surface: 527.77  Positive charged surface: 372.218  Negative charged surface: 155.553  Volume: 318.875
  Hydrophobic surface: 400.004  Hydrophilic surface: 127.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.