MMsINC Database Search


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MMsINC code: MMs00790293

Type: Neutral
Formula: C₂₂H₂₁ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CCCC)cc1OCC(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H21ClO4/c1-3-4-5-16-10-22(25)27-20-12-21(18(23)11-17(16)20)26-13-19(24)15-8-6-14(2)7-9-15/h6-12H,3-5,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6959 kcal/mol

Physical Properties
Molecular Weight: 384.859 g/mol	logS: -8.0049	SlogP: 5.40272	Reactive groups: 0

Topological Properties
Globularity: 0.0225456	Sterimol/B1: 2.20538	Sterimol/B2: 3.79256	Sterimol/B3: 4.64189
Sterimol/B4: 7.63204	Sterimol/L: 20.7938

Surface and Volume Properties
Accessible surface: 674.245	Positive charged surface: 367.798	Negative charged surface: 306.447	Volume: 359.75
Hydrophobic surface: 543.312	Hydrophilic surface: 130.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.