MMsINC Database Search


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MMsINC code: MMs00625159

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C16H16ClNO3/c1-3-21-15-7-5-4-6-13(15)18-16(19)11-8-9-14(20-2)12(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)=91.543 kcal/mol

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

Topological Properties
Globularity: 0.0177263	Sterimol/B1: 2.03079	Sterimol/B2: 2.35919	Sterimol/B3: 3.55734
Sterimol/B4: 8.88027	Sterimol/L: 15.8691

Surface and Volume Properties
Accessible surface: 553.141	Positive charged surface: 332.768	Negative charged surface: 220.373	Volume: 282.75
Hydrophobic surface: 488.13	Hydrophilic surface: 65.011

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.