MMsINC Database Search


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MMsINC code: MMs01462528

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)c1cc(n(CCC)c1C)C)=O

InChI:

InChI=1/C20H25NO5/c1-6-9-21-13(2)10-16(14(21)3)17(22)12-26-20(23)15-7-8-18(24-4)19(11-15)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)=91.7102 kcal/mol

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

Topological Properties
Globularity: 0.0144446	Sterimol/B1: 2.48749	Sterimol/B2: 3.62338	Sterimol/B3: 3.62928
Sterimol/B4: 6.04303	Sterimol/L: 20.2623

Surface and Volume Properties
Accessible surface: 666.597	Positive charged surface: 472.499	Negative charged surface: 194.098	Volume: 357.625
Hydrophobic surface: 548.76	Hydrophilic surface: 117.837

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.