MMsINC Database Search


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MMsINC code: MMs01752293

Type: Neutral
Formula: C₁₇H₁₁ClO₄

SMILES:

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

InChI:

InChI=1/C17H11ClO4/c1-10(19)22-13-6-7-14-16(8-13)21-9-15(17(14)20)11-2-4-12(18)5-3-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0781 kcal/mol

Physical Properties
Molecular Weight: 314.724 g/mol	logS: -5.34709	SlogP: 3.8815	Reactive groups: 1

Topological Properties
Globularity: 0.0250073	Sterimol/B1: 2.68717	Sterimol/B2: 3.07208	Sterimol/B3: 3.09027
Sterimol/B4: 4.77502	Sterimol/L: 18.4677

Surface and Volume Properties
Accessible surface: 533.699	Positive charged surface: 246.056	Negative charged surface: 287.643	Volume: 274.375
Hydrophobic surface: 459.321	Hydrophilic surface: 74.378

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.