MMsINC Database Search


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MMsINC code: MMs01411792

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1ccccc1C(CC)C)C)=O

InChI:

InChI=1/C20H22ClNO3/c1-4-13(2)15-9-6-8-12-18(15)22-19(23)14(3)25-20(24)16-10-5-7-11-17(16)21/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.789 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -6.53067	SlogP: 5.0375	Reactive groups: 0

Topological Properties
Globularity: 0.049416	Sterimol/B1: 2.05784	Sterimol/B2: 2.38714	Sterimol/B3: 5.02306
Sterimol/B4: 8.4349	Sterimol/L: 17.0422

Surface and Volume Properties
Accessible surface: 625.358	Positive charged surface: 345.635	Negative charged surface: 279.723	Volume: 346.875
Hydrophobic surface: 515.128	Hydrophilic surface: 110.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.