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ACROSORGANICS-ZINC02539257

 MMsINC code: MMs00014023
Type: Neutral
Formula: C5H10O
SMILES:   OCC1(CC1)C
InChI:   InChI=1/C5H10O/c1-5(4-6)2-3-5/h6H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.21848  SlogP: 0.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323533  Sterimol/B1: 1.969  Sterimol/B2: 2.7251  Sterimol/B3: 2.97831
  Sterimol/B4: 4.68045  Sterimol/L: 8.05847 
 
 Surface and Volume Properties
  Accessible surface: 264.539  Positive charged surface: 192.21  Negative charged surface: 72.3296  Volume: 101.375
  Hydrophobic surface: 172.246  Hydrophilic surface: 92.293
 
 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.