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NCID-ZINC01687107

 MMsINC code: MMs02319820
Type: Neutral
Formula: C10H22O2
SMILES:   OC(C(C(O)CC)(C)C)C(C)C
InChI:   InChI=1/C10H22O2/c1-6-8(11)10(4,5)9(12)7(2)3/h7-9,11-12H,6H2,1-5H3/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -1.0505  SlogP: 1.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183586  Sterimol/B1: 3.12278  Sterimol/B2: 3.5613  Sterimol/B3: 3.64058
  Sterimol/B4: 4.15146  Sterimol/L: 12.141 
 
 Surface and Volume Properties
  Accessible surface: 375.838  Positive charged surface: 254.102  Negative charged surface: 121.737  Volume: 195.5
  Hydrophobic surface: 231.587  Hydrophilic surface: 144.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.