MMsINC Database Search


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MMsINC code: MMs00722780

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(OCCC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-2-11-20-15-9-7-14(8-10-15)18-16(19)12-3-5-13(17)6-4-12/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5213 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.66852	SlogP: 4.3811	Reactive groups: 0

Topological Properties
Globularity: 0.0144166	Sterimol/B1: 2.50368	Sterimol/B2: 2.7477	Sterimol/B3: 2.83308
Sterimol/B4: 5.76034	Sterimol/L: 19.6643

Surface and Volume Properties
Accessible surface: 549.877	Positive charged surface: 295.37	Negative charged surface: 254.507	Volume: 277
Hydrophobic surface: 481.928	Hydrophilic surface: 67.949

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.