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MMsINC code: MMs03038967

Type: Neutral
Formula: C₈H₇Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1)C(N)C(O)=O

InChI:

InChI=1/C8H7Cl2NO2/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2247 kcal/mol

Physical Properties
Molecular Weight: 220.055 g/mol	logS: -2.51422	SlogP: 2.1733	Reactive groups: 0

Topological Properties
Globularity: 0.219227	Sterimol/B1: 2.88709	Sterimol/B2: 3.38167	Sterimol/B3: 3.80885
Sterimol/B4: 5.81705	Sterimol/L: 9.77609

Surface and Volume Properties
Accessible surface: 381.674	Positive charged surface: 147.674	Negative charged surface: 234.001	Volume: 175.125
Hydrophobic surface: 239.667	Hydrophilic surface: 142.007

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

MMs03038968
PUBCHEM-ZINC03676801