MMsINC Database Search


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MMsINC code: MMs01877454

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

OC=1c2c(N(C)C(=O)C=1CC(=O)[O-])cccc2

InChI:

InChI=1/C12H11NO4/c1-13-9-5-3-2-4-7(9)11(16)8(12(13)17)6-10(14)15/h2-5,16H,6H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5748 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -1.93108	SlogP: 0.0721	Reactive groups: 0

Topological Properties
Globularity: 0.0372131	Sterimol/B1: 2.33737	Sterimol/B2: 2.95862	Sterimol/B3: 3.11636
Sterimol/B4: 7.34887	Sterimol/L: 12.419

Surface and Volume Properties
Accessible surface: 408.761	Positive charged surface: 232.858	Negative charged surface: 175.903	Volume: 204.5
Hydrophobic surface: 270.643	Hydrophilic surface: 138.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01877453
IBS-ZINC04043954