MMsINC Database Search


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MMsINC code: MMs00712765

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C16H16ClNO2/c1-2-11-20-13-9-7-12(8-10-13)16(19)18-15-6-4-3-5-14(15)17/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)=76.2486 kcal/mol

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

Topological Properties
Globularity: 0.0129558	Sterimol/B1: 2.47628	Sterimol/B2: 3.06614	Sterimol/B3: 3.71301
Sterimol/B4: 5.80978	Sterimol/L: 18.4593

Surface and Volume Properties
Accessible surface: 543.143	Positive charged surface: 295.938	Negative charged surface: 247.205	Volume: 277.125
Hydrophobic surface: 482.913	Hydrophilic surface: 60.23

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.