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PUBCHEM-ZINC00399350

 MMsINC code: MMs02675137
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.64606  SlogP: 0.82697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111618  Sterimol/B1: 2.0429  Sterimol/B2: 3.2449  Sterimol/B3: 4.0474
  Sterimol/B4: 7.54761  Sterimol/L: 13.4621 
 
 Surface and Volume Properties
  Accessible surface: 460.027  Positive charged surface: 297.372  Negative charged surface: 162.656  Volume: 224
  Hydrophobic surface: 324.806  Hydrophilic surface: 135.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02675138
PUBCHEM-ZINC00399350