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MMsINC code: MMs00555444

Type: Ionized
Formula: C₂₂H₁₅N₂O₄-

SMILES:

o1c2c(nc1-c1cc(\N=C/c3cc(ccc3O)C(=O)[O-])ccc1)cc(cc2)C

InChI:

InChI=1/C22H16N2O4/c1-13-5-8-20-18(9-13)24-21(28-20)14-3-2-4-17(11-14)23-12-16-10-15(22(26)27)6-7-19(16)25/h2-12,25H,1H3,(H,26,27)/p-1/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7689 kcal/mol

Physical Properties
Molecular Weight: 371.372 g/mol	logS: -6.96711	SlogP: 3.62292	Reactive groups: 0

Topological Properties
Globularity: 0.0846138	Sterimol/B1: 3.77038	Sterimol/B2: 4.51434	Sterimol/B3: 4.97237
Sterimol/B4: 5.2815	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 626.385	Positive charged surface: 343.779	Negative charged surface: 282.606	Volume: 343.875
Hydrophobic surface: 438.167	Hydrophilic surface: 188.218

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:

MMs00555443
CHEMBLOCK-ZINC04534632