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ASINEX-ZINC00052711

 MMsINC code: MMs00065605
Type: Neutral
Formula: C13H15NO3
SMILES:   O(CC)c1cc2c(n(C)c(C)c2C(O)=O)cc1
InChI:   InChI=1/C13H15NO3/c1-4-17-9-5-6-11-10(7-9)12(13(15)16)8(2)14(11)3/h5-7H,4H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.22917  SlogP: 2.94282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026777  Sterimol/B1: 2.7333  Sterimol/B2: 3.00559  Sterimol/B3: 4.92727
  Sterimol/B4: 5.21263  Sterimol/L: 14.0582 
 
 Surface and Volume Properties
  Accessible surface: 464.764  Positive charged surface: 295.639  Negative charged surface: 163.435  Volume: 229.75
  Hydrophobic surface: 341.851  Hydrophilic surface: 122.913
 
 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


MMs00065606
ASINEX-ZINC00052711