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PUBCHEM-ZINC05573641

 MMsINC code: MMs03310944
Type: Neutral
Formula: C12H15NO4
SMILES:   OC1c2c(ccc(O)c2)C(N(C1)CC)C(O)=O
InChI:   InChI=1/C12H15NO4/c1-2-13-6-10(15)9-5-7(14)3-4-8(9)11(13)12(16)17/h3-5,10-11,14-15H,2,6H2,1H3,(H,16,17)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.13729  SlogP: 1.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841495  Sterimol/B1: 2.7214  Sterimol/B2: 3.56603  Sterimol/B3: 3.65033
  Sterimol/B4: 5.98485  Sterimol/L: 12.9292 
 
 Surface and Volume Properties
  Accessible surface: 422.881  Positive charged surface: 286.885  Negative charged surface: 135.996  Volume: 216.5
  Hydrophobic surface: 232.718  Hydrophilic surface: 190.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.