MMsINC Database Search


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MMsINC code: MMs03481470

Type: Neutral
Formula: C₈H₇ClO₄

SMILES:

Clc1cc(C(OC)=O)c(O)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4618 kcal/mol

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

Topological Properties
Globularity: 0.0195191	Sterimol/B1: 2.39655	Sterimol/B2: 2.42128	Sterimol/B3: 4.53835
Sterimol/B4: 4.72061	Sterimol/L: 11.6181

Surface and Volume Properties
Accessible surface: 378.041	Positive charged surface: 224.259	Negative charged surface: 153.781	Volume: 164.25
Hydrophobic surface: 253.975	Hydrophilic surface: 124.066

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.