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NCID-ZINC01611443

 MMsINC code: MMs02262089
Type: Ionized
Formula: C24H19N2O7-
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)CCC(=O)[O-])(C
C)C1=O
InChI:   InChI=1/C24H20N2O7/c1-2-24(33-20(29)8-7-19(27)28)16-10-18-21-14(9-13-5-3-4-6-17(13)25-21)11-26(18)22(30)15(16)12-32-23(24)31/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,27,28)/p-1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.423 g/mol  logS: -5.04838  SlogP: 1.2734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213719  Sterimol/B1: 2.55418  Sterimol/B2: 5.19461  Sterimol/B3: 7.47347
  Sterimol/B4: 7.95479  Sterimol/L: 16.3045 
 
 Surface and Volume Properties
  Accessible surface: 682.793  Positive charged surface: 395.239  Negative charged surface: 282.43  Volume: 391.5
  Hydrophobic surface: 430.086  Hydrophilic surface: 252.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02262088
NCID-ZINC01611443