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ALFAAESAR-ZINC00409766

 MMsINC code: MMs00021075
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)C(C)C1CCCCC1
InChI:   InChI=1/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.47134  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124692  Sterimol/B1: 2.33179  Sterimol/B2: 2.71299  Sterimol/B3: 3.08814
  Sterimol/B4: 5.28773  Sterimol/L: 10.7258 
 
 Surface and Volume Properties
  Accessible surface: 349.322  Positive charged surface: 256.774  Negative charged surface: 92.5471  Volume: 165.375
  Hydrophobic surface: 248.685  Hydrophilic surface: 100.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00021076
ALFAAESAR-ZINC00409766