MMsINC Database Search


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MMsINC code: MMs02584930

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1ccccc1-c1oc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C19H16ClNO2/c1-13-6-8-14(9-7-13)12-21-19(22)18-11-10-17(23-18)15-4-2-3-5-16(15)20/h2-11H,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4088 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.65387	SlogP: 5.10482	Reactive groups: 0

Topological Properties
Globularity: 0.061516	Sterimol/B1: 2.70224	Sterimol/B2: 3.72589	Sterimol/B3: 3.85694
Sterimol/B4: 7.92136	Sterimol/L: 16.5457

Surface and Volume Properties
Accessible surface: 605.319	Positive charged surface: 322.756	Negative charged surface: 282.563	Volume: 308.75
Hydrophobic surface: 542.937	Hydrophilic surface: 62.382

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.