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PUBCHEM-ZINC00384267

 MMsINC code: MMs02668906
Type: Neutral
Formula: C17H18N2O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)c1cccnc1C(O)=O
InChI:   InChI=1/C17H18N2O5/c1-23-13-6-5-11(10-14(13)24-2)7-9-19-16(20)12-4-3-8-18-15(12)17(21)22/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.34 g/mol  logS: -2.32532  SlogP: 1.76947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398859  Sterimol/B1: 3.27444  Sterimol/B2: 3.43392  Sterimol/B3: 3.46984
  Sterimol/B4: 7.20951  Sterimol/L: 18.2554 
 
 Surface and Volume Properties
  Accessible surface: 600.922  Positive charged surface: 438.426  Negative charged surface: 162.496  Volume: 305.25
  Hydrophobic surface: 439.878  Hydrophilic surface: 161.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02668907
PUBCHEM-ZINC00384267