MMsINC Database Search


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MMsINC code: MMs01580373

Type: Neutral
Formula: C₁₆H₁₃ClO₅

SMILES:

Clc1cc(c2OCOCc2c1)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C16H13ClO5/c17-13-5-11-7-20-9-22-15(11)12(6-13)8-21-16(19)10-1-3-14(18)4-2-10/h1-6,18H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4989 kcal/mol

Physical Properties
Molecular Weight: 320.728 g/mol	logS: -3.92777	SlogP: 3.8019	Reactive groups: 0

Topological Properties
Globularity: 0.0092528	Sterimol/B1: 2.5047	Sterimol/B2: 2.65601	Sterimol/B3: 2.97192
Sterimol/B4: 7.57362	Sterimol/L: 16.1834

Surface and Volume Properties
Accessible surface: 539.112	Positive charged surface: 299.269	Negative charged surface: 239.843	Volume: 276.25
Hydrophobic surface: 392.404	Hydrophilic surface: 146.708

Pharmacophoric Properties
Hydrogen bond donors: 1	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.