MMsINC Database Search


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MMsINC code: MMs00019662

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C(NCc1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(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)=7.45404 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.29312	SlogP: -0.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0922823	Sterimol/B1: 3.25836	Sterimol/B2: 3.63322	Sterimol/B3: 3.65036
Sterimol/B4: 4.6387	Sterimol/L: 14.8745

Surface and Volume Properties
Accessible surface: 424.809	Positive charged surface: 210.462	Negative charged surface: 214.347	Volume: 197
Hydrophobic surface: 257.839	Hydrophilic surface: 166.97

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:

MMs00019661
ALFAAESAR-ZINC00114248