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PUBCHEM-ZINC03628507

 MMsINC code: MMs03026649
Type: Ionized
Formula: C15H23O2-
SMILES:   O=C([O-])C(C)C=1CCC(CC=1)C1(CCCC1)C
InChI:   InChI=1/C15H24O2/c1-11(14(16)17)12-5-7-13(8-6-12)15(2)9-3-4-10-15/h5,11,13H,3-4,6-10H2,1-2H3,(H,16,17)/p-1/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.347 g/mol  logS: -5.00523  SlogP: 2.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128065  Sterimol/B1: 2.89809  Sterimol/B2: 3.70965  Sterimol/B3: 3.72409
  Sterimol/B4: 5.40364  Sterimol/L: 13.5602 
 
 Surface and Volume Properties
  Accessible surface: 471.016  Positive charged surface: 322.66  Negative charged surface: 148.355  Volume: 254.5
  Hydrophobic surface: 348.176  Hydrophilic surface: 122.84
 
 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:


MMs03026648
PUBCHEM-ZINC03628507