MMsINC Database Search


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MMsINC code: MMs03322242

Type: Neutral
Formula: C₁₈H₉ClO₄

SMILES:

Clc1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(cccc2)c1O

InChI:

InChI=1/C18H9ClO4/c19-11-7-3-6-10-12(11)18(23)14-13(17(10)22)15(20)8-4-1-2-5-9(8)16(14)21/h1-7,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.243 kcal/mol

Physical Properties
Molecular Weight: 324.719 g/mol	logS: -5.77327	SlogP: 3.6798	Reactive groups: 0

Topological Properties
Globularity: 0.00976222	Sterimol/B1: 2.1074	Sterimol/B2: 2.5566	Sterimol/B3: 3.89522
Sterimol/B4: 5.79041	Sterimol/L: 14.5698

Surface and Volume Properties
Accessible surface: 488.369	Positive charged surface: 239.586	Negative charged surface: 237.712	Volume: 270.25
Hydrophobic surface: 365.016	Hydrophilic surface: 123.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.