MMsINC Database Search


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MMsINC code: MMs02128218

Type: Neutral
Formula: C₁₂H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)C(O)(C)C

InChI:

InChI=1/C12H13ClO4/c1-12(2,16)11(15)17-7-10(14)8-3-5-9(13)6-4-8/h3-6,16H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0101 kcal/mol

Physical Properties
Molecular Weight: 256.685 g/mol	logS: -3.28413	SlogP: 1.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0478912	Sterimol/B1: 2.37415	Sterimol/B2: 3.34941	Sterimol/B3: 4.31547
Sterimol/B4: 4.87508	Sterimol/L: 15.8202

Surface and Volume Properties
Accessible surface: 477.34	Positive charged surface: 235.675	Negative charged surface: 241.664	Volume: 230.5
Hydrophobic surface: 334.211	Hydrophilic surface: 143.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.