MMsINC Database Search


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MMsINC code: MMs01572040

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(C(OCC(=O)Nc2ccccc2CC)=O)c(O)cc1

InChI:

InChI=1/C18H19NO5/c1-3-12-6-4-5-7-15(12)19-17(21)11-24-18(22)14-10-13(23-2)8-9-16(14)20/h4-10,20H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.894 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.12716	SlogP: 2.75867	Reactive groups: 0

Topological Properties
Globularity: 0.0174031	Sterimol/B1: 2.5709	Sterimol/B2: 3.07287	Sterimol/B3: 3.42192
Sterimol/B4: 7.27642	Sterimol/L: 16.7761

Surface and Volume Properties
Accessible surface: 598.305	Positive charged surface: 394.761	Negative charged surface: 203.544	Volume: 310.875
Hydrophobic surface: 460.812	Hydrophilic surface: 137.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.