MMsINC Database Search


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MMsINC code: MMs01316533

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC)c1ccccc1C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H23NO5/c1-3-25-18-7-5-4-6-17(18)20(23)26-14-19(22)21-13-12-15-8-10-16(24-2)11-9-15/h4-11H,3,12-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8465 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.19652	SlogP: 2.60957	Reactive groups: 0

Topological Properties
Globularity: 0.0217388	Sterimol/B1: 1.969	Sterimol/B2: 3.06762	Sterimol/B3: 4.30117
Sterimol/B4: 8.35413	Sterimol/L: 22.2631

Surface and Volume Properties
Accessible surface: 684.059	Positive charged surface: 474.425	Negative charged surface: 209.634	Volume: 351.25
Hydrophobic surface: 564.429	Hydrophilic surface: 119.63

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.