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ACROSORGANICS-ZINC01587613

 MMsINC code: MMs00009608
Type: Neutral
Formula: C8H16O
SMILES:   OC1C(CCCC1C)C
InChI:   InChI=1/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.26268  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331594  Sterimol/B1: 2.97048  Sterimol/B2: 3.47901  Sterimol/B3: 4.04483
  Sterimol/B4: 4.3803  Sterimol/L: 8.74361 
 
 Surface and Volume Properties
  Accessible surface: 315.864  Positive charged surface: 245.539  Negative charged surface: 70.325  Volume: 146.875
  Hydrophobic surface: 239.031  Hydrophilic surface: 76.833
 
 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.