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PUBCHEM-ZINC06032409

 MMsINC code: MMs03505129
Type: Neutral
Formula: C14H10O4
SMILES:   O1C(C#CC#CC#CC#CC(O)C)C(O)CC1=O
InChI:   InChI=1/C14H10O4/c1-11(15)8-6-4-2-3-5-7-9-13-12(16)10-14(17)18-13/h11-13,15-16H,10H2,1H3/t11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=27.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.23 g/mol  logS: -3.66456  SlogP: -0.942768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269345  Sterimol/B1: 2.21105  Sterimol/B2: 3.50246  Sterimol/B3: 4.09773
  Sterimol/B4: 4.74694  Sterimol/L: 18.7309 
 
 Surface and Volume Properties
  Accessible surface: 531.778  Positive charged surface: 239.666  Negative charged surface: 139.484  Volume: 236
  Hydrophobic surface: 315.702  Hydrophilic surface: 216.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.