MMsINC Database Search


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MMsINC code: MMs00632438

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C16H16ClNO3/c1-3-21-13-7-5-12(6-8-13)18-16(19)11-4-9-15(20-2)14(17)10-11/h4-10H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9743 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -4.51713	SlogP: 3.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0125032	Sterimol/B1: 2.6984	Sterimol/B2: 2.71476	Sterimol/B3: 2.94474
Sterimol/B4: 5.62875	Sterimol/L: 19.1972

Surface and Volume Properties
Accessible surface: 558.304	Positive charged surface: 332.146	Negative charged surface: 226.158	Volume: 284.5
Hydrophobic surface: 484.975	Hydrophilic surface: 73.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.