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PUBCHEM-ZINC06815474

 MMsINC code: MMs03866024
Type: Ionized
Formula: C24H20NO3-
SMILES:   O(c1cc(ccc1)C(CC(=O)[O-])c1c2c(n(c1)C)cccc2)c1ccccc1
InChI:   InChI=1/C24H21NO3/c1-25-16-22(20-12-5-6-13-23(20)25)21(15-24(26)27)17-8-7-11-19(14-17)28-18-9-3-2-4-10-18/h2-14,16,21H,15H2,1H3,(H,26,27)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.428 g/mol  logS: -5.1672  SlogP: 4.6017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157788  Sterimol/B1: 2.11008  Sterimol/B2: 5.26479  Sterimol/B3: 6.87789
  Sterimol/B4: 7.18666  Sterimol/L: 16.6668 
 
 Surface and Volume Properties
  Accessible surface: 644.414  Positive charged surface: 365.619  Negative charged surface: 275.593  Volume: 367.25
  Hydrophobic surface: 549.855  Hydrophilic surface: 94.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03866023
PUBCHEM-ZINC06815474