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PUBCHEM-ZINC03756838

 MMsINC code: MMs03071453
Type: Ionized
Formula: C21H20NO3-
SMILES:   O(C)c1ccc(cc1-c1nc2c(cccc2C(C)C)c(c1)C(=O)[O-])C
InChI:   InChI=1/C21H21NO3/c1-12(2)14-6-5-7-15-16(21(23)24)11-18(22-20(14)15)17-10-13(3)8-9-19(17)25-4/h5-12H,1-4H3,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.395 g/mol  logS: -6.31366  SlogP: 3.70572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159021  Sterimol/B1: 2.5789  Sterimol/B2: 5.60126  Sterimol/B3: 5.66826
  Sterimol/B4: 6.33032  Sterimol/L: 14.1703 
 
 Surface and Volume Properties
  Accessible surface: 568.078  Positive charged surface: 335.499  Negative charged surface: 226.058  Volume: 334.75
  Hydrophobic surface: 439.164  Hydrophilic surface: 128.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03071452
PUBCHEM-ZINC03756838