MMsINC Database Search


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MMsINC code: MMs01510015

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C19H21NO4/c1-14(2)12-23-17-10-8-15(9-11-17)19(22)24-13-18(21)20-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9123 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.54417	SlogP: 3.5169	Reactive groups: 0

Topological Properties
Globularity: 0.0164078	Sterimol/B1: 2.40776	Sterimol/B2: 2.45706	Sterimol/B3: 3.73665
Sterimol/B4: 7.819	Sterimol/L: 20.2793

Surface and Volume Properties
Accessible surface: 629.248	Positive charged surface: 393.312	Negative charged surface: 235.936	Volume: 324.75
Hydrophobic surface: 500.069	Hydrophilic surface: 129.179

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.