MMsINC Database Search


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MMsINC code: MMs00497348

Type: Ionized
Formula: C₁₂H₁₃ClNO₃-

SMILES:

Clc1cc(C(=O)[O-])c(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C12H14ClNO3/c1-12(2,3)11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5321 kcal/mol

Physical Properties
Molecular Weight: 254.693 g/mol	logS: -3.16378	SlogP: 1.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0821376	Sterimol/B1: 3.00012	Sterimol/B2: 3.6489	Sterimol/B3: 3.65263
Sterimol/B4: 6.28975	Sterimol/L: 13.9449

Surface and Volume Properties
Accessible surface: 446.432	Positive charged surface: 215.058	Negative charged surface: 231.374	Volume: 231.25
Hydrophobic surface: 309.438	Hydrophilic surface: 136.994

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:

MMs00497347
CHEMBLOCK-ZINC00098523