MMsINC Database Search


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MMsINC code: MMs00061430

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H13NO3/c1-21-12-6-4-5-11(9-12)16-10-14(17(19)20)13-7-2-3-8-15(13)18-16/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4861 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -4.64883	SlogP: 2.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0187377	Sterimol/B1: 2.65479	Sterimol/B2: 3.13952	Sterimol/B3: 3.47778
Sterimol/B4: 7.08782	Sterimol/L: 14.8772

Surface and Volume Properties
Accessible surface: 496.735	Positive charged surface: 268.069	Negative charged surface: 219.144	Volume: 262.25
Hydrophobic surface: 388.278	Hydrophilic surface: 108.457

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

search links for this molecule:

Parent related molecule:

MMs00061429
ASINEX-ZINC00035779