MMsINC Database Search


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MMsINC code: MMs00587379

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(C(C)C)c(O)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9799 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.07859	SlogP: 4.72972	Reactive groups: 0

Topological Properties
Globularity: 0.0591109	Sterimol/B1: 2.24299	Sterimol/B2: 3.1758	Sterimol/B3: 4.05188
Sterimol/B4: 8.01049	Sterimol/L: 14.5986

Surface and Volume Properties
Accessible surface: 542.366	Positive charged surface: 295.933	Negative charged surface: 246.433	Volume: 290.75
Hydrophobic surface: 435.931	Hydrophilic surface: 106.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.