MMsINC Database Search


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MMsINC code: MMs01602215

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc(C)c(NC(=O)c2cc(OCC(C)C)ccc2)cc1OC

InChI:

InChI=1/C20H25NO4/c1-13(2)12-25-16-8-6-7-15(10-16)20(22)21-17-11-19(24-5)18(23-4)9-14(17)3/h6-11,13H,12H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.054 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.39723	SlogP: 4.29932	Reactive groups: 0

Topological Properties
Globularity: 0.0249367	Sterimol/B1: 2.2941	Sterimol/B2: 3.15588	Sterimol/B3: 3.63212
Sterimol/B4: 8.81294	Sterimol/L: 20.494

Surface and Volume Properties
Accessible surface: 648.49	Positive charged surface: 469.72	Negative charged surface: 178.769	Volume: 346.125
Hydrophobic surface: 561.117	Hydrophilic surface: 87.373

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.