MMsINC Database Search


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MMsINC code: MMs01456697

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCOc2c1cc(cc2)C(OCC(=O)c1cc(n(c1C)C1CC1)C)=O

InChI:

InChI=1/C20H21NO5/c1-12-9-16(13(2)21(12)15-4-5-15)17(22)11-26-20(23)14-3-6-18-19(10-14)25-8-7-24-18/h3,6,9-10,15H,4-5,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1759 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.63185	SlogP: 3.34624	Reactive groups: 0

Topological Properties
Globularity: 0.0131919	Sterimol/B1: 2.34789	Sterimol/B2: 2.57807	Sterimol/B3: 3.41032
Sterimol/B4: 6.74662	Sterimol/L: 20.548

Surface and Volume Properties
Accessible surface: 632.611	Positive charged surface: 421.638	Negative charged surface: 210.973	Volume: 340.75
Hydrophobic surface: 506.801	Hydrophilic surface: 125.81

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.