MMsINC Database Search


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MMsINC code: MMs00696456

Type: Neutral
Formula: C₂₂H₂₁ClO₆

SMILES:

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

InChI:

InChI=1/C22H21ClO6/c1-3-11-26-22(25)17(4-2)28-14-9-10-15-19(12-14)27-13-20(21(15)24)29-18-8-6-5-7-16(18)23/h5-10,12-13,17H,3-4,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.456 kcal/mol

Physical Properties
Molecular Weight: 416.857 g/mol	logS: -6.55133	SlogP: 4.9461	Reactive groups: 1

Topological Properties
Globularity: 0.0417539	Sterimol/B1: 2.68951	Sterimol/B2: 3.60363	Sterimol/B3: 4.20152
Sterimol/B4: 7.80937	Sterimol/L: 21.4518

Surface and Volume Properties
Accessible surface: 698.245	Positive charged surface: 387.29	Negative charged surface: 310.955	Volume: 377.375
Hydrophobic surface: 586.001	Hydrophilic surface: 112.244

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