MMsINC Database Search


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MMsINC code: MMs00675437

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C(CC)c2ccccc2)cc1OC

InChI:

InChI=1/C20H23NO5/c1-5-14(13-9-7-6-8-10-13)19(22)21-16-12-18(25-3)17(24-2)11-15(16)20(23)26-4/h6-12,14H,5H2,1-4H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.211 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.61582	SlogP: 3.6227	Reactive groups: 0

Topological Properties
Globularity: 0.128476	Sterimol/B1: 2.48601	Sterimol/B2: 5.45014	Sterimol/B3: 6.80433
Sterimol/B4: 7.56458	Sterimol/L: 16.0198

Surface and Volume Properties
Accessible surface: 638.585	Positive charged surface: 484.657	Negative charged surface: 153.928	Volume: 345.625
Hydrophobic surface: 551.603	Hydrophilic surface: 86.982

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

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.