MMsINC Database Search


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MMsINC code: MMs02604130

Type: Neutral
Formula: C₂₂H₁₃ClO₅

SMILES:

Clc1cc2c(OC(=C(OC(=O)\C=C\c3occc3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C22H13ClO5/c23-15-8-10-18-17(13-15)20(25)22(21(27-18)14-5-2-1-3-6-14)28-19(24)11-9-16-7-4-12-26-16/h1-13H/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5733 kcal/mol

Physical Properties
Molecular Weight: 392.794 g/mol	logS: -7.69026	SlogP: 5.1335	Reactive groups: 1

Topological Properties
Globularity: 0.0649354	Sterimol/B1: 2.36976	Sterimol/B2: 3.56463	Sterimol/B3: 3.76093
Sterimol/B4: 10.038	Sterimol/L: 18.0475

Surface and Volume Properties
Accessible surface: 647.223	Positive charged surface: 295.179	Negative charged surface: 352.045	Volume: 347.875
Hydrophobic surface: 580.4	Hydrophilic surface: 66.823

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.