MMsINC Database Search


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MMsINC code: MMs02312054

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(nc(C)c1C(OCC)=O)C

InChI:

InChI=1/C10H12ClNO2/c1-4-14-10(13)9-7(3)12-6(2)5-8(9)11/h5H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7194 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.19675	SlogP: 2.52854	Reactive groups: 0

Topological Properties
Globularity: 0.0735169	Sterimol/B1: 2.18293	Sterimol/B2: 4.56186	Sterimol/B3: 4.68914
Sterimol/B4: 4.96947	Sterimol/L: 13.2957

Surface and Volume Properties
Accessible surface: 426.418	Positive charged surface: 246.198	Negative charged surface: 180.22	Volume: 198.5
Hydrophobic surface: 364.582	Hydrophilic surface: 61.836

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.