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NCID-ZINC01609505

 MMsINC code: MMs02260641
Type: Neutral
Formula: C7H16O
SMILES:   OC(C(CCC)C)C
InChI:   InChI=1/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.4764  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117512  Sterimol/B1: 2.90812  Sterimol/B2: 3.0874  Sterimol/B3: 3.48563
  Sterimol/B4: 3.93432  Sterimol/L: 10.9236 
 
 Surface and Volume Properties
  Accessible surface: 328.024  Positive charged surface: 239.374  Negative charged surface: 88.6502  Volume: 143.25
  Hydrophobic surface: 222.729  Hydrophilic surface: 105.295
 
 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.