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AURORAFEINCHEMIE-ZINC04085141

 MMsINC code: MMs00468007
Type: Ionized
Formula: C22H20NO5-
SMILES:   O1c2c(C=C(c3cc(ccc3)C(=O)NC(CC(C)C)C(=O)[O-])C1=O)cccc2
InChI:   InChI=1/C22H21NO5/c1-13(2)10-18(21(25)26)23-20(24)16-8-5-7-14(11-16)17-12-15-6-3-4-9-19(15)28-22(17)27/h3-9,11-13,18H,10H2,1-2H3,(H,23,24)(H,25,26)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.404 g/mol  logS: -6.51033  SlogP: 2.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086595  Sterimol/B1: 2.7394  Sterimol/B2: 4.44693  Sterimol/B3: 4.88667
  Sterimol/B4: 6.82537  Sterimol/L: 18.9869 
 
 Surface and Volume Properties
  Accessible surface: 645.201  Positive charged surface: 351.153  Negative charged surface: 294.048  Volume: 360.125
  Hydrophobic surface: 442.465  Hydrophilic surface: 202.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00468006
AURORAFEINCHEMIE-ZINC04085141