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NCID-ZINC01601000

 MMsINC code: MMs02254076
Type: Neutral
Formula: C10H22O
SMILES:   OC(CC(CC)C)CC(C)C
InChI:   InChI=1/C10H22O/c1-5-9(4)7-10(11)6-8(2)3/h8-11H,5-7H2,1-4H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.285 g/mol  logS: -3.02206  SlogP: 2.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810708  Sterimol/B1: 3.11332  Sterimol/B2: 3.2143  Sterimol/B3: 3.28077
  Sterimol/B4: 3.56612  Sterimol/L: 13.4781 
 
 Surface and Volume Properties
  Accessible surface: 407.379  Positive charged surface: 299.947  Negative charged surface: 107.432  Volume: 194.75
  Hydrophobic surface: 290.736  Hydrophilic surface: 116.643
 
 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.