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PUBCHEM-ZINC02578878

 MMsINC code: MMs02903847
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(C(CC)C)CC
InChI:   InChI=1/C8H16O2/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/p-1/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.206 g/mol  logS: -2.31861  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123416  Sterimol/B1: 3.09509  Sterimol/B2: 3.19398  Sterimol/B3: 4.05255
  Sterimol/B4: 4.1521  Sterimol/L: 10.919 
 
 Surface and Volume Properties
  Accessible surface: 348.693  Positive charged surface: 222.408  Negative charged surface: 126.286  Volume: 159.5
  Hydrophobic surface: 223.196  Hydrophilic surface: 125.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02903846
PUBCHEM-ZINC02578878