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PUBCHEM-ZINC05824806

 MMsINC code: MMs03402144
Type: Neutral
Formula: C14H22O2
SMILES:   OC(=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)/b11-6-,13-9-

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Potential Energy
Epot(MMFF94)=59.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -4.12073  SlogP: 4.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176718  Sterimol/B1: 2.52247  Sterimol/B2: 4.5153  Sterimol/B3: 4.74414
  Sterimol/B4: 6.44557  Sterimol/L: 12.5066 
 
 Surface and Volume Properties
  Accessible surface: 502.288  Positive charged surface: 329.104  Negative charged surface: 173.184  Volume: 250.25
  Hydrophobic surface: 375.522  Hydrophilic surface: 126.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03402145
PUBCHEM-ZINC05824806