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MMsINC code: MMs02344692

Type: Ionized
Formula: C₂₀H₁₅N₂O₃-

SMILES:

O=C(Nc1nccc(c1)C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H16N2O3/c1-13-10-11-21-18(12-13)22-19(23)16-8-4-2-6-14(16)15-7-3-5-9-17(15)20(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8137 kcal/mol

Physical Properties
Molecular Weight: 331.351 g/mol	logS: -5.53814	SlogP: 2.67282	Reactive groups: 0

Topological Properties
Globularity: 0.199636	Sterimol/B1: 3.53538	Sterimol/B2: 5.55592	Sterimol/B3: 5.62356
Sterimol/B4: 5.97384	Sterimol/L: 14.3014

Surface and Volume Properties
Accessible surface: 563.025	Positive charged surface: 308.897	Negative charged surface: 253.378	Volume: 314.75
Hydrophobic surface: 463.988	Hydrophilic surface: 99.037

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

search links for this molecule:

Parent related molecule:

MMs02344691
NCID-ZINC01719569