MMsINC Database Search


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MMsINC code: MMs01657227

Type: Neutral
Formula: C₁₇H₁₅ClO₆

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)c1cc(OC)ccc1OC)=O

InChI:

InChI=1/C17H15ClO6/c1-22-11-4-6-16(23-2)13(8-11)15(20)9-24-17(21)12-5-3-10(18)7-14(12)19/h3-8,19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.833 kcal/mol

Physical Properties
Molecular Weight: 350.754 g/mol	logS: -4.33896	SlogP: 3.1025	Reactive groups: 0

Topological Properties
Globularity: 0.00690197	Sterimol/B1: 2.38121	Sterimol/B2: 2.46616	Sterimol/B3: 2.55543
Sterimol/B4: 8.92807	Sterimol/L: 18.0838

Surface and Volume Properties
Accessible surface: 596.015	Positive charged surface: 371.06	Negative charged surface: 224.955	Volume: 305.75
Hydrophobic surface: 478.617	Hydrophilic surface: 117.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.