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MMsINC code: MMs02319802

Type: Neutral
Formula: C₈H₆Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)C(O)C(O)=O

InChI:

InChI=1/C8H6Cl2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9088 kcal/mol

Physical Properties
Molecular Weight: 221.039 g/mol	logS: -2.62032	SlogP: 2.2069	Reactive groups: 0

Topological Properties
Globularity: 0.160293	Sterimol/B1: 2.46775	Sterimol/B2: 2.61381	Sterimol/B3: 3.80157
Sterimol/B4: 5.76552	Sterimol/L: 11.1483

Surface and Volume Properties
Accessible surface: 369.484	Positive charged surface: 137.521	Negative charged surface: 231.962	Volume: 170.75
Hydrophobic surface: 237.992	Hydrophilic surface: 131.492

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02319803
NCID-ZINC01687085