MMsINC Database Search


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MMsINC code: MMs01975491

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C(C(OCC)=O)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H21NO4/c1-4-23-19(22)14(3)24-17-11-7-15(8-12-17)18(21)20-16-9-5-13(2)6-10-16/h5-12,14H,4H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2342 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.94176	SlogP: 3.57772	Reactive groups: 0

Topological Properties
Globularity: 0.0301727	Sterimol/B1: 2.2404	Sterimol/B2: 2.35159	Sterimol/B3: 5.10688
Sterimol/B4: 6.30386	Sterimol/L: 21.3401

Surface and Volume Properties
Accessible surface: 625.688	Positive charged surface: 383.149	Negative charged surface: 242.538	Volume: 324.375
Hydrophobic surface: 503.949	Hydrophilic surface: 121.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.