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ACROSORGANICS-ZINC01666986

 MMsINC code: MMs00010447
Type: Neutral
Formula: C6H14O
SMILES:   OC(CCCC)C
InChI:   InChI=1/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.81232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.177 g/mol  logS: -1.27463  SlogP: 1.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105137  Sterimol/B1: 2.85879  Sterimol/B2: 3.02591  Sterimol/B3: 3.18251
  Sterimol/B4: 3.28411  Sterimol/L: 10.9471 
 
 Surface and Volume Properties
  Accessible surface: 312.964  Positive charged surface: 238.078  Negative charged surface: 74.8866  Volume: 126.75
  Hydrophobic surface: 226.199  Hydrophilic surface: 86.765
 
 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.