MMsINC Database Search


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MMsINC code: MMs02420011

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O1CC2=C(C=C3N(Cc4c3[n+]([O-])c3c(c4)cccc3)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C20H16N2O5/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)22(17)26)9-21(16)18(23)13(14)10-27-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.676 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.75083	SlogP: 1.4308	Reactive groups: 0

Topological Properties
Globularity: 0.0312183	Sterimol/B1: 2.16433	Sterimol/B2: 2.46686	Sterimol/B3: 4.00824
Sterimol/B4: 7.84613	Sterimol/L: 16.14

Surface and Volume Properties
Accessible surface: 558.802	Positive charged surface: 318.173	Negative charged surface: 235.421	Volume: 319.875
Hydrophobic surface: 379.979	Hydrophilic surface: 178.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.