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CHEMBLOCK-ZINC04693963

 MMsINC code: MMs00569984
Type: Neutral
Formula: C16H18N2O6
SMILES:   O(C)c1cccc(C2NC(C3C2C(=O)N(C)C3=O)(C(O)=O)C)c1O
InChI:   InChI=1/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23)/t9-,10+,11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -1.40139  SlogP: 0.2149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204774  Sterimol/B1: 3.20645  Sterimol/B2: 4.07624  Sterimol/B3: 5.05091
  Sterimol/B4: 6.60511  Sterimol/L: 13.7764 
 
 Surface and Volume Properties
  Accessible surface: 524.249  Positive charged surface: 366.728  Negative charged surface: 157.521  Volume: 291.25
  Hydrophobic surface: 313.793  Hydrophilic surface: 210.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00569985
CHEMBLOCK-ZINC04693963