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ALFAAESAR-ZINC01850596

 MMsINC code: MMs00022274
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)CCC(CCCC)CC
InChI:   InChI=1/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.74752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.40205  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806173  Sterimol/B1: 2.71922  Sterimol/B2: 3.1603  Sterimol/B3: 3.61917
  Sterimol/B4: 6.29514  Sterimol/L: 12.9689 
 
 Surface and Volume Properties
  Accessible surface: 421.297  Positive charged surface: 304.717  Negative charged surface: 116.58  Volume: 196.5
  Hydrophobic surface: 276.246  Hydrophilic surface: 145.051
 
 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


MMs00022275
ALFAAESAR-ZINC01850596