MMsINC Database Search


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MMsINC code: MMs01622438

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccccc1C)C

InChI:

InChI=1/C17H18ClNO2/c1-12-5-3-4-6-16(12)21-11-17(20)19-13(2)14-7-9-15(18)10-8-14/h3-10,13H,11H2,1-2H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4075 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.5977	SlogP: 4.00012	Reactive groups: 0

Topological Properties
Globularity: 0.0465996	Sterimol/B1: 2.0119	Sterimol/B2: 2.88866	Sterimol/B3: 4.43073
Sterimol/B4: 6.76783	Sterimol/L: 17.7142

Surface and Volume Properties
Accessible surface: 575.699	Positive charged surface: 304.282	Negative charged surface: 271.417	Volume: 293.5
Hydrophobic surface: 515.213	Hydrophilic surface: 60.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.