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ACROSORGANICS-ZINC01081453

 MMsINC code: MMs00008606
Type: Ionized
Formula: C22H20NO5-
SMILES:   O=C1CCC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)(CC1)C(=O)[O-]
InChI:   InChI=1/C22H21NO5/c24-14-9-11-22(12-10-14,20(25)26)23-21(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-13H2,(H,23,27)(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.404 g/mol  logS: -4.9965  SlogP: 2.1569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636967  Sterimol/B1: 3.55864  Sterimol/B2: 3.60503  Sterimol/B3: 3.99612
  Sterimol/B4: 7.65053  Sterimol/L: 15.9605 
 
 Surface and Volume Properties
  Accessible surface: 615.772  Positive charged surface: 327.771  Negative charged surface: 278.373  Volume: 354.75
  Hydrophobic surface: 462.601  Hydrophilic surface: 153.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00008605
ACROSORGANICS-ZINC01081453