MMsINC Database Search


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MMsINC code: MMs01738448

Type: Neutral
Formula: C₁₉H₁₃ClO₄

SMILES:

Clc1cc2c(oc(C3=CC(Oc4c3ccc(OC)c4)=O)c2C)cc1

InChI:

InChI=1/C19H13ClO4/c1-10-14-7-11(20)3-6-16(14)24-19(10)15-9-18(21)23-17-8-12(22-2)4-5-13(15)17/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.083 kcal/mol

Physical Properties
Molecular Weight: 340.762 g/mol	logS: -7.09188	SlogP: 4.57121	Reactive groups: 0

Topological Properties
Globularity: 0.0732835	Sterimol/B1: 2.37139	Sterimol/B2: 4.33012	Sterimol/B3: 4.95791
Sterimol/B4: 6.62077	Sterimol/L: 16.3992

Surface and Volume Properties
Accessible surface: 561.909	Positive charged surface: 295.589	Negative charged surface: 260.069	Volume: 303.5
Hydrophobic surface: 477.903	Hydrophilic surface: 84.006

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.