MMsINC Database Search


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MMsINC code: MMs01631533

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C19H21NO4/c1-3-24-19(22)16-6-4-5-7-17(16)20-18(21)13-10-14-8-11-15(23-2)12-9-14/h4-9,11-12H,3,10,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8241 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.05758	SlogP: 3.44317	Reactive groups: 0

Topological Properties
Globularity: 0.0275716	Sterimol/B1: 2.56363	Sterimol/B2: 3.29616	Sterimol/B3: 3.45036
Sterimol/B4: 9.6053	Sterimol/L: 18.3811

Surface and Volume Properties
Accessible surface: 625.595	Positive charged surface: 427.616	Negative charged surface: 197.979	Volume: 323.625
Hydrophobic surface: 532.21	Hydrophilic surface: 93.385

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.