MMsINC Database Search


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MMsINC code: MMs02573025

Type: Neutral
Formula: C₂₅H₁₉ClO₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)c3c(cc(cc3C)C)C)c2)C1=O

InChI:

InChI=1/C25H19ClO4/c1-14-10-15(2)23(16(3)11-14)25(28)30-17-8-9-19-22(12-17)29-13-20(24(19)27)18-6-4-5-7-21(18)26/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.889 kcal/mol

Physical Properties
Molecular Weight: 418.876 g/mol	logS: -8.52939	SlogP: 6.10066	Reactive groups: 1

Topological Properties
Globularity: 0.0222758	Sterimol/B1: 3.22618	Sterimol/B2: 4.02748	Sterimol/B3: 4.11098
Sterimol/B4: 5.34604	Sterimol/L: 21.4335

Surface and Volume Properties
Accessible surface: 678.963	Positive charged surface: 336.813	Negative charged surface: 342.15	Volume: 388.375
Hydrophobic surface: 625.216	Hydrophilic surface: 53.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.