MMsINC Database Search


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MMsINC code: MMs00968922

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C1NC(C(=O)[O-])C(C1)c1ccccc1

InChI:

InChI=1/C11H11NO3/c13-9-6-8(10(12-9)11(14)15)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13)(H,14,15)/p-1/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7388 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -1.75409	SlogP: -0.5914	Reactive groups: 0

Topological Properties
Globularity: 0.214815	Sterimol/B1: 3.38656	Sterimol/B2: 3.46736	Sterimol/B3: 3.64425
Sterimol/B4: 4.49452	Sterimol/L: 11.817

Surface and Volume Properties
Accessible surface: 390.633	Positive charged surface: 203.852	Negative charged surface: 186.781	Volume: 188.5
Hydrophobic surface: 236.466	Hydrophilic surface: 154.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00968921
CHEMDIV-ZINC04927932