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PUBCHEM-ZINC05824806

 MMsINC code: MMs03402145
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)=21.4145 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: 0.063238  Sterimol/B1: 2.41502  Sterimol/B2: 3.1834  Sterimol/B3: 5.45671
  Sterimol/B4: 6.29259  Sterimol/L: 12.9326 
 
 Surface and Volume Properties
  Accessible surface: 485.58  Positive charged surface: 308.835  Negative charged surface: 176.745  Volume: 253.25
  Hydrophobic surface: 366.65  Hydrophilic surface: 118.93
 
 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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MMs03402144
PUBCHEM-ZINC05824806