MMsINC Database Search


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MMsINC code: MMs01601452

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1ccc(OC)cc1C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C20H25NO5/c1-6-9-21-13(2)10-16(14(21)3)18(22)12-26-20(23)17-11-15(24-4)7-8-19(17)25-5/h7-8,10-11H,6,9,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6529 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.45961	SlogP: 3.83824	Reactive groups: 0

Topological Properties
Globularity: 0.015379	Sterimol/B1: 2.4873	Sterimol/B2: 3.64778	Sterimol/B3: 4.83341
Sterimol/B4: 7.01805	Sterimol/L: 18.9043

Surface and Volume Properties
Accessible surface: 665.325	Positive charged surface: 477.998	Negative charged surface: 187.327	Volume: 359.625
Hydrophobic surface: 556.572	Hydrophilic surface: 108.753

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.