MMsINC Database Search


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MMsINC code: MMs01225765

Type: Neutral
Formula: C₉H₁₀ClNO₂

SMILES:

ClCC(=O)Nc1ccccc1OC

InChI:

InChI=1/C9H10ClNO2/c1-13-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4427 kcal/mol

Physical Properties
Molecular Weight: 199.637 g/mol	logS: -2.40263	SlogP: 1.8725	Reactive groups: 1

Topological Properties
Globularity: 0.029411	Sterimol/B1: 2.56655	Sterimol/B2: 2.57438	Sterimol/B3: 2.65111
Sterimol/B4: 7.20764	Sterimol/L: 11.9048

Surface and Volume Properties
Accessible surface: 398.015	Positive charged surface: 239.997	Negative charged surface: 158.018	Volume: 181
Hydrophobic surface: 279.375	Hydrophilic surface: 118.64

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.