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NCID-ZINC01692487

 MMsINC code: MMs02324186
Type: Neutral
Formula: C10H22O
SMILES:   OCC(C(C)C)CCC(C)C
InChI:   InChI=1/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.285 g/mol  logS: -3.21007  SlogP: 2.6871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196099  Sterimol/B1: 2.52796  Sterimol/B2: 3.58565  Sterimol/B3: 4.16568
  Sterimol/B4: 4.39342  Sterimol/L: 11.717 
 
 Surface and Volume Properties
  Accessible surface: 393.044  Positive charged surface: 303.009  Negative charged surface: 90.0345  Volume: 192.25
  Hydrophobic surface: 277.787  Hydrophilic surface: 115.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.