MMsINC Database Search


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MMsINC code: MMs01383451

Type: Neutral
Formula: C₂₂H₁₇ClO₄

SMILES:

Clc1ccc(cc1)COC(=O)COc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H17ClO4/c23-19-10-6-16(7-11-19)14-27-21(24)15-26-20-12-8-18(9-13-20)22(25)17-4-2-1-3-5-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.157 kcal/mol

Physical Properties
Molecular Weight: 380.827 g/mol	logS: -6.41843	SlogP: 4.9596	Reactive groups: 1

Topological Properties
Globularity: 0.0291431	Sterimol/B1: 2.5073	Sterimol/B2: 3.52739	Sterimol/B3: 3.84952
Sterimol/B4: 8.35696	Sterimol/L: 20.607

Surface and Volume Properties
Accessible surface: 674.071	Positive charged surface: 336.557	Negative charged surface: 337.514	Volume: 352
Hydrophobic surface: 580.401	Hydrophilic surface: 93.67

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.