MMsINC Database Search


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MMsINC code: MMs01330678

Type: Neutral
Formula: C₁₈H₁₇ClO₅

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H17ClO5/c1-22-16-7-6-12(8-17(16)23-2)9-18(21)24-11-15(20)13-4-3-5-14(19)10-13/h3-8,10H,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3457 kcal/mol

Physical Properties
Molecular Weight: 348.782 g/mol	logS: -4.76238	SlogP: 3.32577	Reactive groups: 1

Topological Properties
Globularity: 0.074113	Sterimol/B1: 2.19975	Sterimol/B2: 4.67094	Sterimol/B3: 4.91122
Sterimol/B4: 7.27582	Sterimol/L: 18.6815

Surface and Volume Properties
Accessible surface: 631.436	Positive charged surface: 389.696	Negative charged surface: 241.74	Volume: 316.375
Hydrophobic surface: 538.552	Hydrophilic surface: 92.884

Pharmacophoric Properties
Hydrogen bond donors: 0	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.