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SIAL-ZINC04529593

 MMsINC code: MMs03917128
Type: Neutral
Formula: C8H14O3
SMILES:   O(C)C1CC(CCC1)C(O)=O
InChI:   InChI=1/C8H14O3/c1-11-7-4-2-3-6(5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=12.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.44142  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191409  Sterimol/B1: 2.49802  Sterimol/B2: 2.5872  Sterimol/B3: 4.00103
  Sterimol/B4: 5.21174  Sterimol/L: 10.7718 
 
 Surface and Volume Properties
  Accessible surface: 348.153  Positive charged surface: 272.044  Negative charged surface: 76.1083  Volume: 157.125
  Hydrophobic surface: 255.45  Hydrophilic surface: 92.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03917129
SIAL-ZINC04529593