MMsINC Database Search


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MMsINC code: MMs01421893

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CCC(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C19H21NO4/c1-23-17-10-7-15(8-11-17)9-12-19(22)24-14-18(21)20-13-16-5-3-2-4-6-16/h2-8,10-11H,9,12-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1058 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.70085	SlogP: 2.75377	Reactive groups: 1

Topological Properties
Globularity: 0.0244866	Sterimol/B1: 2.72658	Sterimol/B2: 2.83548	Sterimol/B3: 4.28092
Sterimol/B4: 5.08483	Sterimol/L: 22.8572

Surface and Volume Properties
Accessible surface: 648.557	Positive charged surface: 424.604	Negative charged surface: 223.953	Volume: 325.375
Hydrophobic surface: 541.433	Hydrophilic surface: 107.124

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.