MMsINC Database Search


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MMsINC code: MMs00586624

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

Clc1cc(NC(=O)C)c(OC)cc1

InChI:

InChI=1/C9H10ClNO2/c1-6(12)11-8-5-7(10)3-4-9(8)13-2/h3-5H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8733 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.379	SlogP: 2.307	Reactive groups: 0

Topological Properties
Globularity: 0.0342057	Sterimol/B1: 2.37788	Sterimol/B2: 2.5275	Sterimol/B3: 4.1983
Sterimol/B4: 6.91242	Sterimol/L: 10.7078

Surface and Volume Properties
Accessible surface: 392.762	Positive charged surface: 230.711	Negative charged surface: 162.051	Volume: 179.125
Hydrophobic surface: 339.099	Hydrophilic surface: 53.663

Pharmacophoric Properties
Hydrogen bond donors: 1	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.