MMsINC Database Search


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MMsINC code: MMs00869444

Type: Neutral
Formula: C₂₄H₁₇ClO₅

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OCc3ccc(cc3)C(OC)=O)c2)C1=O

InChI:

InChI=1/C24H17ClO5/c1-28-24(27)17-4-2-15(3-5-17)13-29-19-10-11-20-22(12-19)30-14-21(23(20)26)16-6-8-18(25)9-7-16/h2-12,14H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.711 kcal/mol

Physical Properties
Molecular Weight: 420.848 g/mol	logS: -7.19358	SlogP: 5.5882	Reactive groups: 1

Topological Properties
Globularity: 0.0253053	Sterimol/B1: 2.4659	Sterimol/B2: 3.19524	Sterimol/B3: 4.73248
Sterimol/B4: 4.9174	Sterimol/L: 24.8452

Surface and Volume Properties
Accessible surface: 701.325	Positive charged surface: 369.415	Negative charged surface: 331.91	Volume: 380
Hydrophobic surface: 621.985	Hydrophilic surface: 79.34

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.