MMsINC Database Search


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MMsINC code: MMs03276502

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1c(\C=C\c2ccccc2)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C21H23NO4/c1-5-25-20(23)18-14(3)22-15(4)19(21(24)26-6-2)17(18)13-12-16-10-8-7-9-11-16/h7-13H,5-6H2,1-4H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2339 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.04558	SlogP: 4.22224	Reactive groups: 0

Topological Properties
Globularity: 0.0767986	Sterimol/B1: 2.93118	Sterimol/B2: 4.55478	Sterimol/B3: 5.09622
Sterimol/B4: 8.97067	Sterimol/L: 14.8378

Surface and Volume Properties
Accessible surface: 636.06	Positive charged surface: 390.72	Negative charged surface: 245.34	Volume: 355.25
Hydrophobic surface: 524.803	Hydrophilic surface: 111.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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.