MMsINC Database Search


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MMsINC code: MMs01511739

Type: Neutral
Formula: C₁₈H₁₃ClO₅

SMILES:

Clc1cc(C(Oc2cc3OC(=O)C=C(c3cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C18H13ClO5/c1-10-7-17(20)24-16-9-12(4-5-13(10)16)23-18(21)14-8-11(19)3-6-15(14)22-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.277 kcal/mol

Physical Properties
Molecular Weight: 344.75 g/mol	logS: -6.00013	SlogP: 3.8901	Reactive groups: 0

Topological Properties
Globularity: 0.069993	Sterimol/B1: 2.47073	Sterimol/B2: 5.09418	Sterimol/B3: 5.47576
Sterimol/B4: 5.49799	Sterimol/L: 16.3824

Surface and Volume Properties
Accessible surface: 572.745	Positive charged surface: 306.752	Negative charged surface: 265.993	Volume: 301.125
Hydrophobic surface: 475.291	Hydrophilic surface: 97.454

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.