MMsINC Database Search


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MMsINC code: MMs00697180

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OCC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0857 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.22432	SlogP: 3.661	Reactive groups: 0

Topological Properties
Globularity: 0.0179895	Sterimol/B1: 2.47906	Sterimol/B2: 2.57387	Sterimol/B3: 3.5079
Sterimol/B4: 9.2528	Sterimol/L: 19.512

Surface and Volume Properties
Accessible surface: 637.253	Positive charged surface: 410.903	Negative charged surface: 226.35	Volume: 323.375
Hydrophobic surface: 545.114	Hydrophilic surface: 92.139

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.