MMsINC Database Search


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MMsINC code: MMs01756346

Type: Neutral
Formula: C₂₂H₂₁ClO₅

SMILES:

Clc1cc2c(OC(=O)C(CC(O)C)=C2C)cc1OCC(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H21ClO5/c1-12-4-6-15(7-5-12)19(25)11-27-21-10-20-16(9-18(21)23)14(3)17(8-13(2)24)22(26)28-20/h4-7,9-10,13,24H,8,11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.368 kcal/mol

Physical Properties
Molecular Weight: 400.858 g/mol	logS: -6.47542	SlogP: 4.37352	Reactive groups: 0

Topological Properties
Globularity: 0.0126602	Sterimol/B1: 2.4694	Sterimol/B2: 2.82421	Sterimol/B3: 3.0791
Sterimol/B4: 8.56453	Sterimol/L: 20.3376

Surface and Volume Properties
Accessible surface: 661.852	Positive charged surface: 347.589	Negative charged surface: 314.262	Volume: 365.375
Hydrophobic surface: 516.912	Hydrophilic surface: 144.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.