MMsINC Database Search


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MMsINC code: MMs00098040

Type: Ionized
Formula: C₁₀H₈NO₃-

SMILES:

O=C1Nc2c(cccc2)C(C1)C(=O)[O-]

InChI:

InChI=1/C10H9NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-4,7H,5H2,(H,11,12)(H,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7862 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -1.78361	SlogP: -0.1377	Reactive groups: 0

Topological Properties
Globularity: 0.132885	Sterimol/B1: 3.08548	Sterimol/B2: 3.76388	Sterimol/B3: 3.9195
Sterimol/B4: 4.85422	Sterimol/L: 10.0196

Surface and Volume Properties
Accessible surface: 358.823	Positive charged surface: 180.246	Negative charged surface: 178.578	Volume: 170.625
Hydrophobic surface: 213.479	Hydrophilic surface: 145.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00098039
ASINEX-ZINC00244135