MMsINC Database Search


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MMsINC code: MMs00699789

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NCCOc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1858 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.05786	SlogP: 3.76564	Reactive groups: 0

Topological Properties
Globularity: 0.0707602	Sterimol/B1: 2.13749	Sterimol/B2: 3.22848	Sterimol/B3: 5.09141
Sterimol/B4: 6.47503	Sterimol/L: 16.246

Surface and Volume Properties
Accessible surface: 582.214	Positive charged surface: 322.658	Negative charged surface: 259.556	Volume: 294.75
Hydrophobic surface: 536.778	Hydrophilic surface: 45.436

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.