MMsINC Database Search


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MMsINC code: MMs03277927

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H23NO5/c1-4-24-17-12-11-14(13-18(17)25-5-2)19(22)21-16-10-8-7-9-15(16)20(23)26-6-3/h7-13H,4-6H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.488 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.81899	SlogP: 3.913	Reactive groups: 0

Topological Properties
Globularity: 0.0331658	Sterimol/B1: 2.51285	Sterimol/B2: 2.53875	Sterimol/B3: 3.92131
Sterimol/B4: 9.83018	Sterimol/L: 16.7682

Surface and Volume Properties
Accessible surface: 675.205	Positive charged surface: 455.304	Negative charged surface: 219.901	Volume: 348.125
Hydrophobic surface: 536.757	Hydrophilic surface: 138.448

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.