MMsINC Database Search


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MMsINC code: MMs00696460

Type: Neutral
Formula: C₂₃H₂₃ClO₆

SMILES:

Clc1c(cc(OC2=COc3c(ccc(OC(CC)C(OCC)=O)c3)C2=O)cc1C)C

InChI:

InChI=1/C23H23ClO6/c1-5-18(23(26)27-6-2)29-15-7-8-17-19(11-15)28-12-20(22(17)25)30-16-9-13(3)21(24)14(4)10-16/h7-12,18H,5-6H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.359 kcal/mol

Physical Properties
Molecular Weight: 430.884 g/mol	logS: -6.6705	SlogP: 5.17284	Reactive groups: 1

Topological Properties
Globularity: 0.100195	Sterimol/B1: 2.56386	Sterimol/B2: 5.37433	Sterimol/B3: 5.65346
Sterimol/B4: 7.01913	Sterimol/L: 19.4009

Surface and Volume Properties
Accessible surface: 725.958	Positive charged surface: 415.075	Negative charged surface: 310.884	Volume: 394.875
Hydrophobic surface: 597.42	Hydrophilic surface: 128.538

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.