MMsINC Database Search


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MMsINC code: MMs01557071

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5771 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.58505	SlogP: 3.83824	Reactive groups: 0

Topological Properties
Globularity: 0.00836134	Sterimol/B1: 2.50817	Sterimol/B2: 2.51484	Sterimol/B3: 2.56992
Sterimol/B4: 9.2553	Sterimol/L: 19.3657

Surface and Volume Properties
Accessible surface: 690.453	Positive charged surface: 476.653	Negative charged surface: 213.8	Volume: 359.75
Hydrophobic surface: 554.309	Hydrophilic surface: 136.144

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.