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CHEMBRIDGE-ZINC00286238

 MMsINC code: MMs00601443
Type: Neutral
Formula: C18H19NO4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)CCC(O)=O)c1ccccc1
InChI:   InChI=1/C18H19NO4/c1-23-15-9-7-14(8-10-15)18(13-5-3-2-4-6-13)19-16(20)11-12-17(21)22/h2-10,18H,11-12H2,1H3,(H,19,20)(H,21,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.10897  SlogP: 2.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134328  Sterimol/B1: 2.30541  Sterimol/B2: 3.5854  Sterimol/B3: 5.00163
  Sterimol/B4: 9.11839  Sterimol/L: 16.8415 
 
 Surface and Volume Properties
  Accessible surface: 587.467  Positive charged surface: 369.004  Negative charged surface: 218.463  Volume: 302.875
  Hydrophobic surface: 445.46  Hydrophilic surface: 142.007
 
 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


MMs00601444
CHEMBRIDGE-ZINC00286238