MMsINC Database Search


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MMsINC code: MMs02906294

Type: Neutral
Formula: C₂₂H₂₅ClO₄

SMILES:

Clc1ccc(OC(=O)\C=C\c2cc(OCC)c(OCCCC)cc2)cc1C

InChI:

InChI=1/C22H25ClO4/c1-4-6-13-26-20-11-7-17(15-21(20)25-5-2)8-12-22(24)27-18-9-10-19(23)16(3)14-18/h7-12,14-15H,4-6,13H2,1-3H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.251 kcal/mol

Physical Properties
Molecular Weight: 388.891 g/mol	logS: -6.37169	SlogP: 5.84482	Reactive groups: 0

Topological Properties
Globularity: 0.0314783	Sterimol/B1: 2.5123	Sterimol/B2: 4.11687	Sterimol/B3: 4.14365
Sterimol/B4: 10.1948	Sterimol/L: 22.4059

Surface and Volume Properties
Accessible surface: 731.296	Positive charged surface: 442.049	Negative charged surface: 289.247	Volume: 382.875
Hydrophobic surface: 637.697	Hydrophilic surface: 93.599

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.