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IFLAB-ZINC03070332

 MMsINC code: MMs02005007
Type: Neutral
Formula: C12H15NO4
SMILES:   O(CC(=O)NC(C(O)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C12H15NO4/c1-8-3-5-10(6-4-8)17-7-11(14)13-9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.4048  SlogP: 0.96312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285989  Sterimol/B1: 2.70244  Sterimol/B2: 3.22684  Sterimol/B3: 3.22919
  Sterimol/B4: 4.53901  Sterimol/L: 16.4101 
 
 Surface and Volume Properties
  Accessible surface: 486.709  Positive charged surface: 295.055  Negative charged surface: 191.653  Volume: 227.375
  Hydrophobic surface: 319.971  Hydrophilic surface: 166.738
 
 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


MMs02005008
IFLAB-ZINC03070332