MMsINC Database Search


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MMsINC code: MMs01505672

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H25NO4/c1-14-5-7-15(8-6-14)13-21-19(22)10-9-16-11-17(23-2)20(25-4)18(12-16)24-3/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3507 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.86736	SlogP: 3.53619	Reactive groups: 0

Topological Properties
Globularity: 0.05602	Sterimol/B1: 2.11559	Sterimol/B2: 5.92821	Sterimol/B3: 5.9304
Sterimol/B4: 6.19244	Sterimol/L: 20.1661

Surface and Volume Properties
Accessible surface: 676.489	Positive charged surface: 510.21	Negative charged surface: 166.279	Volume: 347.5
Hydrophobic surface: 603.595	Hydrophilic surface: 72.894

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.