MMsINC Database Search


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MMsINC code: MMs00046537

Type: Neutral
Formula: C₈H₇ClO₄

SMILES:

Clc1ccc(O)c(C(OC)=O)c1O

InChI:

InChI=1/C8H7ClO4/c1-13-8(12)6-5(10)3-2-4(9)7(6)11/h2-3,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3273 kcal/mol

Physical Properties
Molecular Weight: 202.593 g/mol	logS: -1.777	SlogP: 1.5378	Reactive groups: 0

Topological Properties
Globularity: 0.0524716	Sterimol/B1: 2.4172	Sterimol/B2: 3.64201	Sterimol/B3: 4.24582
Sterimol/B4: 4.45914	Sterimol/L: 11.0548

Surface and Volume Properties
Accessible surface: 373.157	Positive charged surface: 205.868	Negative charged surface: 167.289	Volume: 165.75
Hydrophobic surface: 254.422	Hydrophilic surface: 118.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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.