MMsINC Database Search


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MMsINC code: MMs01441849

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CCOC(=O)c1cc2c([nH]c(C)c2C)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H21NO4/c1-13-14(2)21-19-9-4-15(12-18(13)19)20(22)25-11-10-24-17-7-5-16(23-3)6-8-17/h4-9,12,21H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1625 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.42547	SlogP: 4.02914	Reactive groups: 0

Topological Properties
Globularity: 0.0247363	Sterimol/B1: 3.38369	Sterimol/B2: 3.45504	Sterimol/B3: 3.52187
Sterimol/B4: 5.52632	Sterimol/L: 20.9842

Surface and Volume Properties
Accessible surface: 648.969	Positive charged surface: 426.479	Negative charged surface: 216.684	Volume: 335.625
Hydrophobic surface: 567.268	Hydrophilic surface: 81.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.