MMsINC Database Search


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MMsINC code: MMs02224207

Type: Ionized
Formula: C₁₀H₈NO₃-

SMILES:

OC(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,9,11-12H,(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7396 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -1.70209	SlogP: 0.0467	Reactive groups: 0

Topological Properties
Globularity: 0.0560105	Sterimol/B1: 2.47453	Sterimol/B2: 2.62457	Sterimol/B3: 3.17893
Sterimol/B4: 5.8787	Sterimol/L: 11.3011

Surface and Volume Properties
Accessible surface: 358.468	Positive charged surface: 177.118	Negative charged surface: 177.723	Volume: 170.125
Hydrophobic surface: 196.455	Hydrophilic surface: 162.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02224206
NCID-ZINC01562193