MMsINC Database Search


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MMsINC code: MMs02043780

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O\1c2c(ccc(O)c2CN(C)C)C(=O)/C/1=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C20H21NO5/c1-21(2)11-15-16(22)8-7-14-19(23)18(26-20(14)15)9-12-5-6-13(24-3)10-17(12)25-4/h5-10,22H,11H2,1-4H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.403 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.15875	SlogP: 3.3536	Reactive groups: 1

Topological Properties
Globularity: 0.050557	Sterimol/B1: 2.46108	Sterimol/B2: 4.40139	Sterimol/B3: 4.65901
Sterimol/B4: 7.51356	Sterimol/L: 14.701

Surface and Volume Properties
Accessible surface: 598.521	Positive charged surface: 453.226	Negative charged surface: 145.294	Volume: 339.375
Hydrophobic surface: 487.972	Hydrophilic surface: 110.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02043781
IFLAB-ZINC04339511