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PUBCHEM-ZINC01442749

 MMsINC code: MMs02806081
Type: Ionized
Formula: C8H13O2-
SMILES:   O=C([O-])CC1CCCC1C
InChI:   InChI=1/C8H14O2/c1-6-3-2-4-7(6)5-8(9)10/h6-7H,2-5H2,1H3,(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)=16.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.19 g/mol  logS: -2.53002  SlogP: 0.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194899  Sterimol/B1: 2.17463  Sterimol/B2: 3.08159  Sterimol/B3: 3.08414
  Sterimol/B4: 5.87877  Sterimol/L: 10.1412 
 
 Surface and Volume Properties
  Accessible surface: 333.3  Positive charged surface: 221.896  Negative charged surface: 111.404  Volume: 151.125
  Hydrophobic surface: 223.303  Hydrophilic surface: 109.997
 
 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:


MMs02806080
PUBCHEM-ZINC01442749