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IBS-ZINC00133434

 MMsINC code: MMs01730489
Type: Neutral
Formula: C14H14O4
SMILES:   o1c(ccc1COc1cc(cc(c1)C)C)C(O)=O
InChI:   InChI=1/C14H14O4/c1-9-5-10(2)7-12(6-9)17-8-11-3-4-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.262 g/mol  logS: -4.02489  SlogP: 3.44004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072117  Sterimol/B1: 2.22806  Sterimol/B2: 3.54092  Sterimol/B3: 4.44456
  Sterimol/B4: 7.30243  Sterimol/L: 15.0879 
 
 Surface and Volume Properties
  Accessible surface: 499.388  Positive charged surface: 288.924  Negative charged surface: 210.463  Volume: 236.875
  Hydrophobic surface: 372.237  Hydrophilic surface: 127.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01730490
IBS-ZINC00133434