MMsINC Database Search


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MMsINC code: MMs01267440

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(OC(=O)c1[nH]c(C)c(C(=O)C)c1C)c1ccccc1

InChI:

InChI=1/C22H20ClNO3/c1-13-19(15(3)25)14(2)24-20(13)22(26)27-21(16-7-5-4-6-8-16)17-9-11-18(23)12-10-17/h4-12,21,24H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6064 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -5.41897	SlogP: 5.52944	Reactive groups: 0

Topological Properties
Globularity: 0.149557	Sterimol/B1: 2.26623	Sterimol/B2: 3.84504	Sterimol/B3: 6.45806
Sterimol/B4: 8.45712	Sterimol/L: 16.2403

Surface and Volume Properties
Accessible surface: 660.051	Positive charged surface: 328.538	Negative charged surface: 331.512	Volume: 364.5
Hydrophobic surface: 578.012	Hydrophilic surface: 82.039

Pharmacophoric Properties
Hydrogen bond donors: 1	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.