MMsINC Database Search


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MMsINC code: MMs01213795

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OCC)=O)c1ccc(cc1OC)C

InChI:

InChI=1/C20H25NO5/c1-7-25-20(23)19-13(3)18(14(4)21(19)5)15(22)11-26-16-9-8-12(2)10-17(16)24-6/h8-10H,7,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.874 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.73176	SlogP: 3.75656	Reactive groups: 0

Topological Properties
Globularity: 0.0862151	Sterimol/B1: 3.28554	Sterimol/B2: 3.53256	Sterimol/B3: 4.84159
Sterimol/B4: 5.61221	Sterimol/L: 19.6633

Surface and Volume Properties
Accessible surface: 666.923	Positive charged surface: 464.556	Negative charged surface: 202.367	Volume: 358.125
Hydrophobic surface: 562.154	Hydrophilic surface: 104.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.