MMsINC Database Search


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MMsINC code: MMs00918133

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)C(OCCCCCC)=O

InChI:

InChI=1/C19H21NO4/c1-2-3-4-5-13-23-18(21)15-8-10-17(11-9-15)24-19(22)16-7-6-12-20-14-16/h6-12,14H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0899 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.69717	SlogP: 4.0379	Reactive groups: 0

Topological Properties
Globularity: 0.0200063	Sterimol/B1: 2.178	Sterimol/B2: 3.50932	Sterimol/B3: 3.61473
Sterimol/B4: 5.83943	Sterimol/L: 23.3983

Surface and Volume Properties
Accessible surface: 653.187	Positive charged surface: 451.898	Negative charged surface: 201.289	Volume: 326.25
Hydrophobic surface: 542.383	Hydrophilic surface: 110.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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.