MMsINC Database Search


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MMsINC code: MMs02738678

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O=C(c1ccccc1)c1c2c(n(c1)CC(=O)[O-])cccc2

InChI:

InChI=1/C17H13NO3/c19-16(20)11-18-10-14(13-8-4-5-9-15(13)18)17(21)12-6-2-1-3-7-12/h1-10H,11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3912 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -3.89789	SlogP: 1.8886	Reactive groups: 0

Topological Properties
Globularity: 0.0780311	Sterimol/B1: 3.23908	Sterimol/B2: 4.18591	Sterimol/B3: 4.6825
Sterimol/B4: 5.56778	Sterimol/L: 14.1534

Surface and Volume Properties
Accessible surface: 497.536	Positive charged surface: 233.552	Negative charged surface: 258.763	Volume: 265.375
Hydrophobic surface: 379.145	Hydrophilic surface: 118.391

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:

MMs02738677
PUBCHEM-ZINC00818457