MMsINC Database Search


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MMsINC code: MMs00319315

Type: Ionized
Formula: C₁₆H₁₁N₂O₃-

SMILES:

o1c2CCc3c(n(nc3C(=O)[O-])-c3ccccc3)-c2cc1

InChI:

InChI=1/C16H12N2O3/c19-16(20)14-12-6-7-13-11(8-9-21-13)15(12)18(17-14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6027 kcal/mol

Physical Properties
Molecular Weight: 279.275 g/mol	logS: -4.28721	SlogP: 1.59434	Reactive groups: 0

Topological Properties
Globularity: 0.051108	Sterimol/B1: 2.85715	Sterimol/B2: 3.18685	Sterimol/B3: 5.73445
Sterimol/B4: 6.68667	Sterimol/L: 12.8898

Surface and Volume Properties
Accessible surface: 470.448	Positive charged surface: 238.401	Negative charged surface: 232.047	Volume: 253.5
Hydrophobic surface: 363.172	Hydrophilic surface: 107.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00319314
ASINEX-ZINC04227976