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ALFAAESAR-ZINC01997926

 MMsINC code: MMs00022311
Type: Neutral
Formula: C9H14O
SMILES:   o1cccc1CCCCC
InChI:   InChI=1/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.49833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -3.04435  SlogP: 3.01227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075929  Sterimol/B1: 2.84157  Sterimol/B2: 3.16068  Sterimol/B3: 3.39084
  Sterimol/B4: 3.47901  Sterimol/L: 12.775 
 
 Surface and Volume Properties
  Accessible surface: 369.918  Positive charged surface: 244.006  Negative charged surface: 125.912  Volume: 159.125
  Hydrophobic surface: 335.564  Hydrophilic surface: 34.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.