MMsINC Database Search


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MMsINC code: MMs00598602

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1ccc(NC(=O)\C=C\c2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H14ClNO2/c1-20-15-9-2-12(3-10-15)4-11-16(19)18-14-7-5-13(17)6-8-14/h2-11H,1H3,(H,18,19)/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3311 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.64536	SlogP: 4.0005	Reactive groups: 0

Topological Properties
Globularity: 0.00920782	Sterimol/B1: 2.49614	Sterimol/B2: 2.68971	Sterimol/B3: 2.71585
Sterimol/B4: 5.58752	Sterimol/L: 19.5341

Surface and Volume Properties
Accessible surface: 542.903	Positive charged surface: 287.354	Negative charged surface: 255.549	Volume: 271
Hydrophobic surface: 485.317	Hydrophilic surface: 57.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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.