MMsINC Database Search


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MMsINC code: MMs02686085

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(C)C

InChI:

InChI=1/C11H13NO3/c1-7(2)10(13)12-9-6-4-3-5-8(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)=17.5483 kcal/mol

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

Topological Properties
Globularity: 0.0557489	Sterimol/B1: 2.33743	Sterimol/B2: 4.03982	Sterimol/B3: 4.16685
Sterimol/B4: 5.11952	Sterimol/L: 12.6527

Surface and Volume Properties
Accessible surface: 406.658	Positive charged surface: 225.061	Negative charged surface: 181.597	Volume: 198.875
Hydrophobic surface: 267.899	Hydrophilic surface: 138.759

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

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Parent related molecule:

MMs02686084
PUBCHEM-ZINC00450496