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ALFAAESAR-ZINC04691784

 MMsINC code: MMs00024957
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)CC1CCCCCC1
InChI:   InChI=1/C9H16O2/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.78479  SlogP: 2.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161884  Sterimol/B1: 2.35009  Sterimol/B2: 3.04367  Sterimol/B3: 3.61671
  Sterimol/B4: 4.88267  Sterimol/L: 11.0952 
 
 Surface and Volume Properties
  Accessible surface: 350.215  Positive charged surface: 258.74  Negative charged surface: 91.4745  Volume: 165
  Hydrophobic surface: 259.886  Hydrophilic surface: 90.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00024958
ALFAAESAR-ZINC04691784