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MMsINC code: MMs00487947

Type: Ionized
Formula: C₁₄H₁₁N₂O₃-

SMILES:

O=C(Nc1cc(ccc1C(=O)[O-])C)c1ccncc1

InChI:

InChI=1/C14H12N2O3/c1-9-2-3-11(14(18)19)12(8-9)16-13(17)10-4-6-15-7-5-10/h2-8H,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6073 kcal/mol

Physical Properties
Molecular Weight: 255.253 g/mol	logS: -2.8005	SlogP: 1.00582	Reactive groups: 0

Topological Properties
Globularity: 0.0176372	Sterimol/B1: 2.35788	Sterimol/B2: 2.54917	Sterimol/B3: 2.7058
Sterimol/B4: 7.71583	Sterimol/L: 13.8455

Surface and Volume Properties
Accessible surface: 459.772	Positive charged surface: 268.252	Negative charged surface: 191.52	Volume: 236.125
Hydrophobic surface: 336.469	Hydrophilic surface: 123.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00487946
CHEMBLOCK-ZINC00039044