MMsINC Database Search


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MMsINC code: MMs00869436

Type: Neutral
Formula: C₂₂H₂₁ClO₅

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(C(OC(CC)C)=O)C)c2)C1=O

InChI:

InChI=1/C22H21ClO5/c1-4-13(2)27-22(25)14(3)28-15-9-10-17-20(11-15)26-12-18(21(17)24)16-7-5-6-8-19(16)23/h5-14H,4H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.664 kcal/mol

Physical Properties
Molecular Weight: 400.858 g/mol	logS: -6.63552	SlogP: 5.0652	Reactive groups: 1

Topological Properties
Globularity: 0.0307649	Sterimol/B1: 3.3166	Sterimol/B2: 3.43848	Sterimol/B3: 3.84026
Sterimol/B4: 5.47991	Sterimol/L: 21.2185

Surface and Volume Properties
Accessible surface: 667.628	Positive charged surface: 362.925	Negative charged surface: 304.702	Volume: 372.625
Hydrophobic surface: 549.948	Hydrophilic surface: 117.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.