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IBS-ZINC02097782

 MMsINC code: MMs01784057
Type: Neutral
Formula: C15H30O
SMILES:   OC(CCCC(CCCC(C)C)C)(C=C)C
InChI:   InChI=1/C15H30O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,13-14,16H,1,7-12H2,2-5H3/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=37.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.404 g/mol  logS: -5.3774  SlogP: 4.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539341  Sterimol/B1: 2.23272  Sterimol/B2: 3.40093  Sterimol/B3: 3.61153
  Sterimol/B4: 4.77363  Sterimol/L: 18.1571 
 
 Surface and Volume Properties
  Accessible surface: 538.114  Positive charged surface: 389.617  Negative charged surface: 148.497  Volume: 278.25
  Hydrophobic surface: 388.13  Hydrophilic surface: 149.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.