MMsINC Database Search


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MMsINC code: MMs02627016

Type: Neutral
Formula: C₁₈H₂₂ClNO₂

SMILES:

Clc1cc2c(NC(=O)C(C(C)C)=C2OC2CCCCC2)cc1

InChI:

InChI=1/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.36 kcal/mol

Physical Properties
Molecular Weight: 319.832 g/mol	logS: -5.55442	SlogP: 5.0085	Reactive groups: 0

Topological Properties
Globularity: 0.155187	Sterimol/B1: 2.51828	Sterimol/B2: 2.70579	Sterimol/B3: 4.65817
Sterimol/B4: 10.3595	Sterimol/L: 12.1572

Surface and Volume Properties
Accessible surface: 530.833	Positive charged surface: 327.331	Negative charged surface: 203.502	Volume: 307.625
Hydrophobic surface: 438.307	Hydrophilic surface: 92.526

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.