MMsINC Database Search


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MMsINC code: MMs01807625

Type: Neutral
Formula: C₂₃H₁₅ClO₅

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OC(=O)c3ccc(OC)cc3)c2)C1=O

InChI:

InChI=1/C23H15ClO5/c1-27-17-8-4-15(5-9-17)23(26)29-18-10-11-19-21(12-18)28-13-20(22(19)25)14-2-6-16(24)7-3-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.656 kcal/mol

Physical Properties
Molecular Weight: 406.821 g/mol	logS: -7.15801	SlogP: 5.184	Reactive groups: 1

Topological Properties
Globularity: 0.0230516	Sterimol/B1: 2.73696	Sterimol/B2: 3.37611	Sterimol/B3: 3.42002
Sterimol/B4: 4.79782	Sterimol/L: 23.7205

Surface and Volume Properties
Accessible surface: 668.956	Positive charged surface: 341.829	Negative charged surface: 327.128	Volume: 363.625
Hydrophobic surface: 596.583	Hydrophilic surface: 72.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.