MMsINC Database Search


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MMsINC code: MMs02604168

Type: Neutral
Formula: C₁₈H₁₃ClO₅

SMILES:

Clc1cc2c(OC(=C(OCC(OC)=O)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H13ClO5/c1-22-15(20)10-23-18-16(21)13-9-12(19)7-8-14(13)24-17(18)11-5-3-2-4-6-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6238 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -5.77736	SlogP: 3.4735	Reactive groups: 1

Topological Properties
Globularity: 0.0616979	Sterimol/B1: 2.25453	Sterimol/B2: 2.67032	Sterimol/B3: 3.99834
Sterimol/B4: 8.44013	Sterimol/L: 15.8691

Surface and Volume Properties
Accessible surface: 573.772	Positive charged surface: 319.931	Negative charged surface: 253.841	Volume: 299.75
Hydrophobic surface: 495.351	Hydrophilic surface: 78.421

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.