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PUBCHEM-ZINC00991209

 MMsINC code: MMs02751352
Type: Neutral
Formula: C21H21NO4
SMILES:   O(c1ccccc1C)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C21H21NO4/c1-14-6-2-5-9-19(14)26-16-12-10-15(11-13-16)22-20(23)17-7-3-4-8-18(17)21(24)25/h2-6,9-13,17-18H,7-8H2,1H3,(H,22,23)(H,24,25)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -3.45745  SlogP: 4.39282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033975  Sterimol/B1: 2.61877  Sterimol/B2: 2.70051  Sterimol/B3: 4.31138
  Sterimol/B4: 6.81533  Sterimol/L: 18.3343 
 
 Surface and Volume Properties
  Accessible surface: 616.469  Positive charged surface: 384.921  Negative charged surface: 231.548  Volume: 336.875
  Hydrophobic surface: 484.889  Hydrophilic surface: 131.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02751353
PUBCHEM-ZINC00991209