MMsINC Database Search


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MMsINC code: MMs00189703

Type: Ionized
Formula: C₁₀H₈NO₃-

SMILES:

Oc1cc2c([nH]c(C)c2C(=O)[O-])cc1

InChI:

InChI=1/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6691 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -1.85607	SlogP: 0.54542	Reactive groups: 0

Topological Properties
Globularity: 0.0114816	Sterimol/B1: 2.37406	Sterimol/B2: 2.37514	Sterimol/B3: 3.86972
Sterimol/B4: 5.41518	Sterimol/L: 11.0432

Surface and Volume Properties
Accessible surface: 363.938	Positive charged surface: 185.431	Negative charged surface: 172.477	Volume: 171.5
Hydrophobic surface: 205.294	Hydrophilic surface: 158.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00189702
ASINEX-ZINC00845395