MMsINC Database Search


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MMsINC code: MMs03896683

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1cc(ccc1O)C(=O)NC(C)(C)C

InChI:

InChI=1/C11H14ClNO2/c1-11(2,3)13-10(15)7-4-5-9(14)8(12)6-7/h4-6,14H,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0215 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.88498	SlogP: 2.5739	Reactive groups: 0

Topological Properties
Globularity: 0.0764772	Sterimol/B1: 2.38852	Sterimol/B2: 3.19945	Sterimol/B3: 4.85932
Sterimol/B4: 5.6205	Sterimol/L: 12.9319

Surface and Volume Properties
Accessible surface: 432.694	Positive charged surface: 232.796	Negative charged surface: 199.898	Volume: 213.875
Hydrophobic surface: 309.861	Hydrophilic surface: 122.833

Pharmacophoric Properties
Hydrogen bond donors: 2	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.