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NCID-ZINC04803934

 MMsINC code: MMs02408272
Type: Neutral
Formula: C14H30O2
SMILES:   OC(C(C)C)C(O)CCC(CCCC)CC
InChI:   InChI=1/C14H30O2/c1-5-7-8-12(6-2)9-10-13(15)14(16)11(3)4/h11-16H,5-10H2,1-4H3/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.392 g/mol  logS: -4.05173  SlogP: 3.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687286  Sterimol/B1: 2.21401  Sterimol/B2: 3.15307  Sterimol/B3: 3.61136
  Sterimol/B4: 8.53809  Sterimol/L: 15.4939 
 
 Surface and Volume Properties
  Accessible surface: 532.527  Positive charged surface: 396.446  Negative charged surface: 136.081  Volume: 271
  Hydrophobic surface: 382.599  Hydrophilic surface: 149.928
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.