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AURORAFEINCHEMIE-ZINC06666312

 MMsINC code: MMs00478685
Type: Ionized
Formula: C22H15N2O4-
SMILES:   OC=1c2c3N(CCCc3ccc2)C(=O)C=1c1nc2c(cccc2)c(c1)C(=O)[O-]
InChI:   InChI=1/C22H16N2O4/c25-20-14-8-3-5-12-6-4-10-24(19(12)14)21(26)18(20)17-11-15(22(27)28)13-7-1-2-9-16(13)23-17/h1-3,5,7-9,11,25H,4,6,10H2,(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.372 g/mol  logS: -4.91772  SlogP: 2.31737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262929  Sterimol/B1: 3.11312  Sterimol/B2: 3.97908  Sterimol/B3: 4.54965
  Sterimol/B4: 6.00946  Sterimol/L: 16.5426 
 
 Surface and Volume Properties
  Accessible surface: 571.036  Positive charged surface: 309.757  Negative charged surface: 256.982  Volume: 332.75
  Hydrophobic surface: 426.428  Hydrophilic surface: 144.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00478684
AURORAFEINCHEMIE-ZINC06666312