MMsINC Database Search


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MMsINC code: MMs03068428

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c2c(cc(OCC)cc2)c1CC(O)=O

InChI:

InChI=1/C20H21NO5/c1-4-26-12-8-9-16-14(10-12)15(11-18(22)23)19(21-16)13-6-5-7-17(24-2)20(13)25-3/h5-10,21H,4,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.048 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.57918	SlogP: 3.87787	Reactive groups: 0

Topological Properties
Globularity: 0.0764782	Sterimol/B1: 3.58444	Sterimol/B2: 4.40204	Sterimol/B3: 4.91461
Sterimol/B4: 5.07861	Sterimol/L: 18.4039

Surface and Volume Properties
Accessible surface: 614.934	Positive charged surface: 444.579	Negative charged surface: 166.533	Volume: 339.5
Hydrophobic surface: 490.545	Hydrophilic surface: 124.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.