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MMsINC code: MMs02635959

Type: Neutral
Formula: C₁₁H₆Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C11H6Cl2O3/c12-7-3-6(4-8(13)5-7)9-1-2-10(16-9)11(14)15/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.347 kcal/mol

Physical Properties
Molecular Weight: 257.072 g/mol	logS: -4.96961	SlogP: 3.9516	Reactive groups: 0

Topological Properties
Globularity: 5.36976e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10243	Sterimol/B3: 2.48338
Sterimol/B4: 6.88216	Sterimol/L: 13.2017

Surface and Volume Properties
Accessible surface: 437.461	Positive charged surface: 158.437	Negative charged surface: 279.024	Volume: 207.125
Hydrophobic surface: 329.478	Hydrophilic surface: 107.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02635960
PUBCHEM-ZINC00157136