MMsINC Database Search


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MMsINC code: MMs00621924

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

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

InChI:

InChI=1/C11H14ClNO/c1-7(2)11(14)13-10-5-4-9(12)6-8(10)3/h4-7H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8302 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.89263	SlogP: 3.24292	Reactive groups: 0

Topological Properties
Globularity: 0.0739999	Sterimol/B1: 1.99253	Sterimol/B2: 2.93296	Sterimol/B3: 3.60392
Sterimol/B4: 6.74779	Sterimol/L: 13.414

Surface and Volume Properties
Accessible surface: 427.395	Positive charged surface: 234.306	Negative charged surface: 193.089	Volume: 206.875
Hydrophobic surface: 363.632	Hydrophilic surface: 63.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.