MMsINC Database Search


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MMsINC code: MMs03221470

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O1CC(COC(=O)C)C(N(C(=O)C)C)c2c3c(ccc12)cccc3

InChI:

InChI=1/C19H21NO4/c1-12(21)20(3)19-15(10-23-13(2)22)11-24-17-9-8-14-6-4-5-7-16(14)18(17)19/h4-9,15,19H,10-11H2,1-3H3/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.502 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.00134	SlogP: 3.0264	Reactive groups: 0

Topological Properties
Globularity: 0.104045	Sterimol/B1: 2.53799	Sterimol/B2: 2.8955	Sterimol/B3: 4.78133
Sterimol/B4: 8.43355	Sterimol/L: 15.7476

Surface and Volume Properties
Accessible surface: 548.298	Positive charged surface: 324.097	Negative charged surface: 215.959	Volume: 311.625
Hydrophobic surface: 462.471	Hydrophilic surface: 85.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.