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CHEMBRIDGE-ZINC04649257

 MMsINC code: MMs00774309
Type: Neutral
Formula: C18H19NO4
SMILES:   O(CC(=O)NCc1ccc(cc1)C(O)=O)c1c(cccc1C)C
InChI:   InChI=1/C18H19NO4/c1-12-4-3-5-13(2)17(12)23-11-16(20)19-10-14-6-8-15(9-7-14)18(21)22/h3-9H,10-11H2,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.66607  SlogP: 2.96324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571305  Sterimol/B1: 2.24679  Sterimol/B2: 3.71049  Sterimol/B3: 3.77262
  Sterimol/B4: 7.21574  Sterimol/L: 18.3454 
 
 Surface and Volume Properties
  Accessible surface: 591.365  Positive charged surface: 351.126  Negative charged surface: 240.239  Volume: 305.875
  Hydrophobic surface: 437.563  Hydrophilic surface: 153.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00774310
CHEMBRIDGE-ZINC04649257