MMsINC Database Search


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MMsINC code: MMs01729875

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C(Nc1ccccc1C)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H11NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2173 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.50955	SlogP: 0.23962	Reactive groups: 0

Topological Properties
Globularity: 0.0065478	Sterimol/B1: 2.12753	Sterimol/B2: 2.37967	Sterimol/B3: 2.38063
Sterimol/B4: 6.668	Sterimol/L: 14.3709

Surface and Volume Properties
Accessible surface: 413.925	Positive charged surface: 197.007	Negative charged surface: 216.917	Volume: 195
Hydrophobic surface: 263.029	Hydrophilic surface: 150.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01729874
IBS-ZINC00098834