MMsINC Database Search


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MMsINC code: MMs00610365

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1cc(NC(=O)C(Oc2ccc(cc2)C)C)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-11-6-8-15(9-7-11)20-12(2)16(19)18-14-5-3-4-13(17)10-14/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0559 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.96711	SlogP: 4.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0502905	Sterimol/B1: 3.17213	Sterimol/B2: 3.53778	Sterimol/B3: 4.43408
Sterimol/B4: 4.7372	Sterimol/L: 17.4009

Surface and Volume Properties
Accessible surface: 545.781	Positive charged surface: 276.199	Negative charged surface: 269.582	Volume: 274.375
Hydrophobic surface: 483.793	Hydrophilic surface: 61.988

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.