MMsINC Database Search


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MMsINC code: MMs00069411

Type: Neutral
Formula: C₁₃H₉ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1occc1

InChI:

InChI=1/C13H9ClO4/c14-10-5-3-9(4-6-10)11(15)8-18-13(16)12-2-1-7-17-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.685 kcal/mol

Physical Properties
Molecular Weight: 264.664 g/mol	logS: -4.35172	SlogP: 2.9727	Reactive groups: 0

Topological Properties
Globularity: 0.00353503	Sterimol/B1: 2.37342	Sterimol/B2: 2.37669	Sterimol/B3: 3.77587
Sterimol/B4: 3.92004	Sterimol/L: 17.3904

Surface and Volume Properties
Accessible surface: 477.64	Positive charged surface: 201.428	Negative charged surface: 276.212	Volume: 229.5
Hydrophobic surface: 385.667	Hydrophilic surface: 91.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.