MMsINC Database Search


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MMsINC code: MMs01411794

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.24 kcal/mol

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

Topological Properties
Globularity: 0.0633413	Sterimol/B1: 2.39342	Sterimol/B2: 3.99426	Sterimol/B3: 4.39059
Sterimol/B4: 8.57078	Sterimol/L: 17.2318

Surface and Volume Properties
Accessible surface: 633.823	Positive charged surface: 353.8	Negative charged surface: 280.023	Volume: 345.375
Hydrophobic surface: 526.728	Hydrophilic surface: 107.095

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.