MMsINC Database Search


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MMsINC code: MMs02043790

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O\1c2c(ccc(O)c2CN(C)C)C(=O)/C/1=C/c1ccccc1OCC

InChI:

InChI=1/C20H21NO4/c1-4-24-17-8-6-5-7-13(17)11-18-19(23)14-9-10-16(22)15(12-21(2)3)20(14)25-18/h5-11,22H,4,12H2,1-3H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.466 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.43558	SlogP: 3.7351	Reactive groups: 1

Topological Properties
Globularity: 0.0468959	Sterimol/B1: 3.11129	Sterimol/B2: 3.85556	Sterimol/B3: 4.50618
Sterimol/B4: 6.66005	Sterimol/L: 16.3095

Surface and Volume Properties
Accessible surface: 591.725	Positive charged surface: 409.634	Negative charged surface: 182.091	Volume: 331
Hydrophobic surface: 474.472	Hydrophilic surface: 117.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02043791
IFLAB-ZINC04339524