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MMsINC code: MMs00848456

Type: Ionized
Formula: C₂₁H₁₅N₂O₃-

SMILES:

O(Cc1ccccc1)c1ccc(-n2c3c(nc2)cc(cc3)C(=O)[O-])cc1

InChI:

InChI=1/C21H16N2O3/c24-21(25)16-6-11-20-19(12-16)22-14-23(20)17-7-9-18(10-8-17)26-13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2861 kcal/mol

Physical Properties
Molecular Weight: 343.362 g/mol	logS: -5.57058	SlogP: 3.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0281819	Sterimol/B1: 3.46656	Sterimol/B2: 3.87648	Sterimol/B3: 4.4273
Sterimol/B4: 5.15045	Sterimol/L: 20.7142

Surface and Volume Properties
Accessible surface: 605.806	Positive charged surface: 306.624	Negative charged surface: 299.181	Volume: 326.625
Hydrophobic surface: 480.988	Hydrophilic surface: 124.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00848455
CHEMDIV-ZINC00266901