MMsINC Database Search


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MMsINC code: MMs03739303

Type: Neutral
Formula: C₂₂H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1C(O)(CC)c1ccccc1

InChI:

InChI=1/C22H20ClNO2/c1-2-22(26,17-8-4-3-5-9-17)19-10-6-7-11-20(19)24-21(25)16-12-14-18(23)15-13-16/h3-15,26H,2H2,1H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.109 kcal/mol

Physical Properties
Molecular Weight: 365.86 g/mol	logS: -6.15706	SlogP: 5.5497	Reactive groups: 0

Topological Properties
Globularity: 0.197778	Sterimol/B1: 2.30415	Sterimol/B2: 3.59767	Sterimol/B3: 6.97804
Sterimol/B4: 8.16427	Sterimol/L: 14.5048

Surface and Volume Properties
Accessible surface: 584.563	Positive charged surface: 291.151	Negative charged surface: 293.412	Volume: 349.625
Hydrophobic surface: 519.634	Hydrophilic surface: 64.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.