MMsINC Database Search


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MMsINC code: MMs01947348

Type: Neutral
Formula: C₂₀H₁₃ClO₄

SMILES:

Clc1ccccc1COc1cc(O)c2c(Oc3c(cccc3)C2=O)c1

InChI:

InChI=1/C20H13ClO4/c21-15-7-3-1-5-12(15)11-24-13-9-16(22)19-18(10-13)25-17-8-4-2-6-14(17)20(19)23/h1-10,22H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4189 kcal/mol

Physical Properties
Molecular Weight: 352.773 g/mol	logS: -6.19726	SlogP: 5.2277	Reactive groups: 0

Topological Properties
Globularity: 0.00533888	Sterimol/B1: 2.36204	Sterimol/B2: 2.52432	Sterimol/B3: 2.61174
Sterimol/B4: 6.94099	Sterimol/L: 18.4095

Surface and Volume Properties
Accessible surface: 579.071	Positive charged surface: 294.926	Negative charged surface: 284.145	Volume: 310.625
Hydrophobic surface: 498.239	Hydrophilic surface: 80.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.