MMsINC Database Search


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MMsINC code: MMs03161380

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1cc(cc(OC)c1OCCC)C(=O)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22ClNO3/c1-3-11-27-21-19(23)12-17(13-20(21)26-2)22(25)24-14-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8529 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -6.54082	SlogP: 5.487	Reactive groups: 0

Topological Properties
Globularity: 0.0765256	Sterimol/B1: 2.35496	Sterimol/B2: 4.41016	Sterimol/B3: 4.5293
Sterimol/B4: 8.13318	Sterimol/L: 17.8492

Surface and Volume Properties
Accessible surface: 674.341	Positive charged surface: 402.218	Negative charged surface: 262.586	Volume: 367.625
Hydrophobic surface: 595.923	Hydrophilic surface: 78.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.