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ALFAAESAR-ZINC01850362

 MMsINC code: MMs00022257
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)CCC(CCCC)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.70181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.88683  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594584  Sterimol/B1: 2.70627  Sterimol/B2: 3.25758  Sterimol/B3: 3.30303
  Sterimol/B4: 3.67449  Sterimol/L: 14.3748 
 
 Surface and Volume Properties
  Accessible surface: 396.513  Positive charged surface: 285.613  Negative charged surface: 110.9  Volume: 177.375
  Hydrophobic surface: 256.38  Hydrophilic surface: 140.133
 
 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


MMs00022258
ALFAAESAR-ZINC01850362