MMsINC Database Search


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MMsINC code: MMs01791183

Type: Tautomer
Formula: C₁₁H₉NO₄

SMILES:

OC=1c2c(N(C)C(=O)C=1C(O)=O)cccc2

InChI:

InChI=1/C11H9NO4/c1-12-7-5-3-2-4-6(7)9(13)8(10(12)14)11(15)16/h2-5,13H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5964 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.78871	SlogP: 1.0167	Reactive groups: 0

Topological Properties
Globularity: 0.0151985	Sterimol/B1: 2.03682	Sterimol/B2: 2.06397	Sterimol/B3: 2.50091
Sterimol/B4: 7.25761	Sterimol/L: 12.1518

Surface and Volume Properties
Accessible surface: 384.148	Positive charged surface: 247.19	Negative charged surface: 136.959	Volume: 191.125
Hydrophobic surface: 226.913	Hydrophilic surface: 157.235

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01791182
IBS-ZINC02124990