MMsINC Database Search


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MMsINC code: MMs02946629

Type: Neutral
Formula: C₁₂H₇ClO₄

SMILES:

Clc1cc(ccc1OC(=O)c1occc1)C=O

InChI:

InChI=1/C12H7ClO4/c13-9-6-8(7-14)3-4-10(9)17-12(15)11-2-1-5-16-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9328 kcal/mol

Physical Properties
Molecular Weight: 250.637 g/mol	logS: -3.99091	SlogP: 2.9647	Reactive groups: 1

Topological Properties
Globularity: 0.0498514	Sterimol/B1: 3.15232	Sterimol/B2: 3.53455	Sterimol/B3: 3.69368
Sterimol/B4: 4.65364	Sterimol/L: 14.8041

Surface and Volume Properties
Accessible surface: 440.678	Positive charged surface: 190.666	Negative charged surface: 250.012	Volume: 212
Hydrophobic surface: 335.868	Hydrophilic surface: 104.81

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.