MMsINC Database Search


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MMsINC code: MMs01866595

Type: Neutral
Formula: C₂₁H₁₅ClO₆

SMILES:

Clc1ccc(cc1)CC(OCC(=O)c1ccc(OC(=O)c2occc2)cc1)=O

InChI:

InChI=1/C21H15ClO6/c22-16-7-3-14(4-8-16)12-20(24)27-13-18(23)15-5-9-17(10-6-15)28-21(25)19-2-1-11-26-19/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3148 kcal/mol

Physical Properties
Molecular Weight: 398.798 g/mol	logS: -6.52725	SlogP: 4.12077	Reactive groups: 1

Topological Properties
Globularity: 0.029232	Sterimol/B1: 3.23701	Sterimol/B2: 3.64732	Sterimol/B3: 4.1177
Sterimol/B4: 6.08319	Sterimol/L: 23.037

Surface and Volume Properties
Accessible surface: 683.481	Positive charged surface: 327.238	Negative charged surface: 356.242	Volume: 352.25
Hydrophobic surface: 563.955	Hydrophilic surface: 119.526

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.