MMsINC Database Search


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MMsINC code: MMs01460234

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)N1C(CCCC1C)C)=O)cccc2

InChI:

InChI=1/C21H25NO4/c1-14-7-6-8-15(2)22(14)20(23)13-26-21(24)18-11-16-9-4-5-10-17(16)12-19(18)25-3/h4-5,9-12,14-15H,6-8,13H2,1-3H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=252.154 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.17002	SlogP: 3.7947	Reactive groups: 0

Topological Properties
Globularity: 0.0415355	Sterimol/B1: 2.81423	Sterimol/B2: 3.03426	Sterimol/B3: 4.32634
Sterimol/B4: 8.80405	Sterimol/L: 16.9525

Surface and Volume Properties
Accessible surface: 622.876	Positive charged surface: 427.906	Negative charged surface: 183.612	Volume: 345.625
Hydrophobic surface: 531.482	Hydrophilic surface: 91.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.