MMsINC Database Search


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MMsINC code: MMs00753743

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C11H13NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0668 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.22772	SlogP: 0.6446	Reactive groups: 0

Topological Properties
Globularity: 0.0401418	Sterimol/B1: 2.39588	Sterimol/B2: 2.77299	Sterimol/B3: 3.81607
Sterimol/B4: 4.64891	Sterimol/L: 14.1539

Surface and Volume Properties
Accessible surface: 420.612	Positive charged surface: 225.892	Negative charged surface: 194.721	Volume: 199.75
Hydrophobic surface: 259.845	Hydrophilic surface: 160.767

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:

MMs00753742
CHEMBRIDGE-ZINC03597303