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NCID-ZINC01691292

 MMsINC code: MMs02323416
Type: Neutral
Formula: C7H16O
SMILES:   OCC(CCC)(C)C
InChI:   InChI=1/C7H16O/c1-4-5-7(2,3)6-8/h8H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.35096  SlogP: 1.805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250496  Sterimol/B1: 2.70273  Sterimol/B2: 3.52697  Sterimol/B3: 3.62397
  Sterimol/B4: 3.62497  Sterimol/L: 10.5868 
 
 Surface and Volume Properties
  Accessible surface: 322.267  Positive charged surface: 247.11  Negative charged surface: 75.1571  Volume: 142.875
  Hydrophobic surface: 221.422  Hydrophilic surface: 100.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.