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PUBCHEM-ZINC04700364

 MMsINC code: MMs03160000
Type: Neutral
Formula: C21H23NO4
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C21H23NO4/c23-20(18-8-4-5-9-19(18)21(24)25)22-16-10-12-17(13-11-16)26-14-15-6-2-1-3-7-15/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,22,23)(H,24,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.49687  SlogP: 4.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592608  Sterimol/B1: 3.54084  Sterimol/B2: 4.15965  Sterimol/B3: 4.88553
  Sterimol/B4: 4.95549  Sterimol/L: 18.7047 
 
 Surface and Volume Properties
  Accessible surface: 631.101  Positive charged surface: 400.427  Negative charged surface: 230.674  Volume: 345
  Hydrophobic surface: 524.747  Hydrophilic surface: 106.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03160001
PUBCHEM-ZINC04700364