MMsINC Database Search


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MMsINC code: MMs01502595

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C17H18ClNO2/c1-2-3-12-21-16-10-4-13(5-11-16)17(20)19-15-8-6-14(18)7-9-15/h4-11H,2-3,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8119 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.18374	SlogP: 4.7712	Reactive groups: 0

Topological Properties
Globularity: 0.0114872	Sterimol/B1: 2.54979	Sterimol/B2: 2.63003	Sterimol/B3: 3.3529
Sterimol/B4: 5.41665	Sterimol/L: 20.6659

Surface and Volume Properties
Accessible surface: 580.604	Positive charged surface: 323.393	Negative charged surface: 257.21	Volume: 295.25
Hydrophobic surface: 514.136	Hydrophilic surface: 66.468

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.