MMsINC Database Search


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MMsINC code: MMs00056396

Type: Neutral
Formula: C₇H₆ClNO₂

SMILES:

Clc1nccc(c1)C(OC)=O

InChI:

InChI=1/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8813 kcal/mol

Physical Properties
Molecular Weight: 171.583 g/mol	logS: -1.55402	SlogP: 1.5216	Reactive groups: 0

Topological Properties
Globularity: 0.0151631	Sterimol/B1: 2.37475	Sterimol/B2: 2.37564	Sterimol/B3: 4.00516
Sterimol/B4: 4.72312	Sterimol/L: 10.3758

Surface and Volume Properties
Accessible surface: 346.518	Positive charged surface: 199.848	Negative charged surface: 146.67	Volume: 147.875
Hydrophobic surface: 280.806	Hydrophilic surface: 65.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.