MMsINC Database Search


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MMsINC code: MMs01716293

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)COC(=O)\C=C\c1ccc(cc1)C)CC

InChI:

InChI=1/C21H23NO5/c1-5-26-21(25)19-14(3)20(22-15(19)4)17(23)12-27-18(24)11-10-16-8-6-13(2)7-9-16/h6-11,22H,5,12H2,1-4H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1385 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.62454	SlogP: 3.55596	Reactive groups: 0

Topological Properties
Globularity: 0.0146274	Sterimol/B1: 2.14783	Sterimol/B2: 2.73162	Sterimol/B3: 5.05235
Sterimol/B4: 6.30159	Sterimol/L: 23.4934

Surface and Volume Properties
Accessible surface: 708.129	Positive charged surface: 415.706	Negative charged surface: 292.423	Volume: 362.375
Hydrophobic surface: 551.913	Hydrophilic surface: 156.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.