MMsINC Database Search


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MMsINC code: MMs00860416

Type: Neutral
Formula: C₂₂H₂₁ClO₆

SMILES:

Clc1ccccc1OC1=COc2c(ccc(OC(C(OC(CC)C)=O)C)c2)C1=O

InChI:

InChI=1/C22H21ClO6/c1-4-13(2)27-22(25)14(3)28-15-9-10-16-19(11-15)26-12-20(21(16)24)29-18-8-6-5-7-17(18)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)=112.678 kcal/mol

Physical Properties
Molecular Weight: 416.857 g/mol	logS: -6.67677	SlogP: 4.9445	Reactive groups: 1

Topological Properties
Globularity: 0.0512989	Sterimol/B1: 2.41363	Sterimol/B2: 3.90327	Sterimol/B3: 4.32339
Sterimol/B4: 6.32222	Sterimol/L: 20.6537

Surface and Volume Properties
Accessible surface: 695.451	Positive charged surface: 372.494	Negative charged surface: 322.957	Volume: 377.875
Hydrophobic surface: 573.721	Hydrophilic surface: 121.73

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.