MMsINC Database Search


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MMsINC code: MMs01791184

Type: Tautomer
Formula: C₁₁H₉NO₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.701 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -2.00733	SlogP: 1.1733	Reactive groups: 1

Topological Properties
Globularity: 0.0147623	Sterimol/B1: 2.0562	Sterimol/B2: 2.10783	Sterimol/B3: 2.50905
Sterimol/B4: 7.2372	Sterimol/L: 11.6703

Surface and Volume Properties
Accessible surface: 387.88	Positive charged surface: 248.669	Negative charged surface: 139.211	Volume: 189.25
Hydrophobic surface: 232.703	Hydrophilic surface: 155.177

Pharmacophoric Properties
Hydrogen bond donors: 4	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