MMsINC Database Search


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MMsINC code: MMs02604513

Type: Neutral
Formula: C₁₃H₇ClO₄

SMILES:

Clc1cc2c(OC(=C(O)C2=O)c2occc2)cc1

InChI:

InChI=1/C13H7ClO4/c14-7-3-4-9-8(6-7)11(15)12(16)13(18-9)10-2-1-5-17-10/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0771 kcal/mol

Physical Properties
Molecular Weight: 262.648 g/mol	logS: -4.70843	SlogP: 3.4349	Reactive groups: 1

Topological Properties
Globularity: 0.00253274	Sterimol/B1: 2.15659	Sterimol/B2: 2.17714	Sterimol/B3: 3.01336
Sterimol/B4: 5.89477	Sterimol/L: 14.7926

Surface and Volume Properties
Accessible surface: 445.575	Positive charged surface: 202.002	Negative charged surface: 243.573	Volume: 216.875
Hydrophobic surface: 361.616	Hydrophilic surface: 83.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.