MMsINC Database Search


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MMsINC code: MMs01620973

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(NC(=O)c1cc(OC)ccc1)C

InChI:

InChI=1/C16H16ClNO2/c1-11(12-5-3-7-14(17)9-12)18-16(19)13-6-4-8-15(10-13)20-2/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1914 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.41079	SlogP: 3.9351	Reactive groups: 0

Topological Properties
Globularity: 0.0520082	Sterimol/B1: 2.16865	Sterimol/B2: 2.28068	Sterimol/B3: 4.88382
Sterimol/B4: 7.36071	Sterimol/L: 16.3398

Surface and Volume Properties
Accessible surface: 539.158	Positive charged surface: 293.767	Negative charged surface: 245.391	Volume: 277.375
Hydrophobic surface: 474.847	Hydrophilic surface: 64.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.