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ACROSORGANICS-ZINC02040427

 MMsINC code: MMs00012686
Type: Ionized
Formula: C10H17O2-
SMILES:   O=C([O-])CC(CCC=C(C)C)C
InChI:   InChI=1/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.244 g/mol  logS: -2.94026  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1109  Sterimol/B1: 2.2177  Sterimol/B2: 2.50021  Sterimol/B3: 3.812
  Sterimol/B4: 4.94534  Sterimol/L: 13.4733 
 
 Surface and Volume Properties
  Accessible surface: 411.55  Positive charged surface: 259.026  Negative charged surface: 152.523  Volume: 191
  Hydrophobic surface: 290.137  Hydrophilic surface: 121.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00012685
ACROSORGANICS-ZINC02040427