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PUBCHEM-ZINC05824804

 MMsINC code: MMs03402143
Type: Ionized
Formula: C14H21O2-
SMILES:   O=C([O-])\C=C\CC\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C14H22O2/c1-12(2)8-7-10-13(3)9-5-4-6-11-14(15)16/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,15,16)/p-1/b11-6+,13-9-

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Potential Energy
Epot(MMFF94)=19.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.32 g/mol  logS: -4.38118  SlogP: 2.7654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063035  Sterimol/B1: 2.41232  Sterimol/B2: 3.66687  Sterimol/B3: 5.34305
  Sterimol/B4: 5.8944  Sterimol/L: 14.5561 
 
 Surface and Volume Properties
  Accessible surface: 513.425  Positive charged surface: 310.686  Negative charged surface: 202.739  Volume: 253.875
  Hydrophobic surface: 370.167  Hydrophilic surface: 143.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs03402142
PUBCHEM-ZINC05824804