MMsINC Database Search


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MMsINC code: MMs00797464

Type: Neutral
Formula: C₁₆H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(OCC=C)cc1

InChI:

InChI=1/C16H14ClNO2/c1-2-10-20-15-8-6-14(7-9-15)18-16(19)12-4-3-5-13(17)11-12/h2-9,11H,1,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1251 kcal/mol

Physical Properties
Molecular Weight: 287.746 g/mol	logS: -4.63577	SlogP: 4.1571	Reactive groups: 0

Topological Properties
Globularity: 0.0127447	Sterimol/B1: 2.38744	Sterimol/B2: 2.91224	Sterimol/B3: 3.1089
Sterimol/B4: 5.39328	Sterimol/L: 18.4504

Surface and Volume Properties
Accessible surface: 540.752	Positive charged surface: 262.583	Negative charged surface: 278.17	Volume: 271.875
Hydrophobic surface: 437.003	Hydrophilic surface: 103.749

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.