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PUBCHEM-ZINC02045225

 MMsINC code: MMs02864605
Type: Neutral
Formula: C10H20O2
SMILES:   OC(CC(=O)C)CCCCCC
InChI:   InChI=1/C10H20O2/c1-3-4-5-6-7-10(12)8-9(2)11/h10,12H,3-8H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.19849  SlogP: 2.2968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0413897  Sterimol/B1: 2.52158  Sterimol/B2: 3.04036  Sterimol/B3: 3.1649
  Sterimol/B4: 3.26624  Sterimol/L: 15.7989 
 
 Surface and Volume Properties
  Accessible surface: 437.172  Positive charged surface: 327.086  Negative charged surface: 110.086  Volume: 197
  Hydrophobic surface: 341.693  Hydrophilic surface: 95.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.