MMsINC Database Search


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MMsINC code: MMs01580925

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)COc1ccccc1C(=O)NC1CC1

InChI:

InChI=1/C17H16ClNO2/c18-13-7-5-12(6-8-13)11-21-16-4-2-1-3-15(16)17(20)19-14-9-10-14/h1-8,14H,9-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0888 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.63596	SlogP: 4.0776	Reactive groups: 0

Topological Properties
Globularity: 0.0740805	Sterimol/B1: 2.95314	Sterimol/B2: 3.61693	Sterimol/B3: 3.63378
Sterimol/B4: 8.91359	Sterimol/L: 15.0064

Surface and Volume Properties
Accessible surface: 572.679	Positive charged surface: 305.164	Negative charged surface: 267.515	Volume: 288
Hydrophobic surface: 489.202	Hydrophilic surface: 83.477

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.