MMsINC Database Search


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MMsINC code: MMs00619824

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

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

InChI:

InChI=1/C10H12ClNO2/c1-3-12-10(13)8-6-7(11)4-5-9(8)14-2/h4-6H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5364 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.64289	SlogP: 2.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0208248	Sterimol/B1: 2.37758	Sterimol/B2: 2.37937	Sterimol/B3: 4.71438
Sterimol/B4: 6.25323	Sterimol/L: 12.1128

Surface and Volume Properties
Accessible surface: 424.111	Positive charged surface: 263.423	Negative charged surface: 160.687	Volume: 199.375
Hydrophobic surface: 359.859	Hydrophilic surface: 64.252

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.