MMsINC Database Search


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MMsINC code: MMs00591623

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OCC)=O)c1cc(ccc1)CC

InChI:

InChI=1/C19H21NO4/c1-3-14-8-7-9-15(12-14)24-13-18(21)20-17-11-6-5-10-16(17)19(22)23-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4146 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.12977	SlogP: 3.44317	Reactive groups: 0

Topological Properties
Globularity: 0.0297325	Sterimol/B1: 2.15055	Sterimol/B2: 4.8463	Sterimol/B3: 5.29953
Sterimol/B4: 6.2298	Sterimol/L: 18.8912

Surface and Volume Properties
Accessible surface: 629.82	Positive charged surface: 407.502	Negative charged surface: 222.319	Volume: 321
Hydrophobic surface: 511.832	Hydrophilic surface: 117.988

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.