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PUBCHEM-ZINC01846761

 MMsINC code: MMs02824282
Type: Neutral
Formula: C21H21NO4
SMILES:   O(C)c1cc2c(n(CC(=O)c3ccc(cc3)C)c(C)c2CC(O)=O)cc1
InChI:   InChI=1/C21H21NO4/c1-13-4-6-15(7-5-13)20(23)12-22-14(2)17(11-21(24)25)18-10-16(26-3)8-9-19(18)22/h4-10H,11-12H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -4.5366  SlogP: 4.04311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593018  Sterimol/B1: 3.41484  Sterimol/B2: 4.04067  Sterimol/B3: 5.84907
  Sterimol/B4: 6.28312  Sterimol/L: 16.3634 
 
 Surface and Volume Properties
  Accessible surface: 623.252  Positive charged surface: 386.02  Negative charged surface: 233.36  Volume: 342.25
  Hydrophobic surface: 501.56  Hydrophilic surface: 121.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824283
PUBCHEM-ZINC01846761