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PUBCHEM-ZINC02044168

 MMsINC code: MMs02864277
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)C(CCCC)C1CCCC1
InChI:   InChI=1/C11H20O2/c1-2-3-8-10(11(12)13)9-6-4-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=17.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.50178  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720593  Sterimol/B1: 2.55952  Sterimol/B2: 3.35887  Sterimol/B3: 3.44825
  Sterimol/B4: 5.44016  Sterimol/L: 13.2296 
 
 Surface and Volume Properties
  Accessible surface: 417.36  Positive charged surface: 321.383  Negative charged surface: 95.9763  Volume: 203.375
  Hydrophobic surface: 319.208  Hydrophilic surface: 98.152
 
 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


MMs02864278
PUBCHEM-ZINC02044168