MMsINC Database Search


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MMsINC code: MMs00695995

Type: Neutral
Formula: C₂₂H₁₃ClO₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)c3ccccc3)c2)C1=O

InChI:

InChI=1/C22H13ClO4/c23-19-9-5-4-8-16(19)18-13-26-20-12-15(10-11-17(20)21(18)24)27-22(25)14-6-2-1-3-7-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.248 kcal/mol

Physical Properties
Molecular Weight: 376.795 g/mol	logS: -7.10763	SlogP: 5.1754	Reactive groups: 1

Topological Properties
Globularity: 0.0457524	Sterimol/B1: 3.15056	Sterimol/B2: 3.54051	Sterimol/B3: 4.74564
Sterimol/B4: 5.07669	Sterimol/L: 20.4827

Surface and Volume Properties
Accessible surface: 617.835	Positive charged surface: 292.231	Negative charged surface: 325.604	Volume: 336.75
Hydrophobic surface: 558.725	Hydrophilic surface: 59.11

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.