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MICROSOURCE-ZINC03782203

 MMsINC code: MMs02188082
Type: Neutral
Formula: C13H14O3
SMILES:   OC/1c2c(CCC\C\1=C\C(O)=O)cccc2
InChI:   InChI=1/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -2.56161  SlogP: 2.16277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256314  Sterimol/B1: 2.41684  Sterimol/B2: 3.50881  Sterimol/B3: 4.848
  Sterimol/B4: 5.1636  Sterimol/L: 11.9203 
 
 Surface and Volume Properties
  Accessible surface: 411.027  Positive charged surface: 253.303  Negative charged surface: 157.724  Volume: 210.5
  Hydrophobic surface: 282.516  Hydrophilic surface: 128.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02188083
MICROSOURCE-ZINC03782203