MMsINC Database Search


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MMsINC code: MMs03019035

Type: Neutral
Formula: C₁₈H₁₉ClO₅

SMILES:

Clc1ccc(OCC(O)COC(=O)C(Oc2ccccc2)C)cc1

InChI:

InChI=1/C18H19ClO5/c1-13(24-17-5-3-2-4-6-17)18(21)23-12-15(20)11-22-16-9-7-14(19)8-10-16/h2-10,13,15,20H,11-12H2,1H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9537 kcal/mol

Physical Properties
Molecular Weight: 350.798 g/mol	logS: -4.54711	SlogP: 3.0904	Reactive groups: 0

Topological Properties
Globularity: 0.0299249	Sterimol/B1: 2.45904	Sterimol/B2: 2.46421	Sterimol/B3: 4.73171
Sterimol/B4: 5.26957	Sterimol/L: 21.9031

Surface and Volume Properties
Accessible surface: 642.271	Positive charged surface: 349.596	Negative charged surface: 292.675	Volume: 324.625
Hydrophobic surface: 529.951	Hydrophilic surface: 112.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.