MMsINC Database Search


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MMsINC code: MMs00645124

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8518 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.51773	SlogP: 3.7603	Reactive groups: 0

Topological Properties
Globularity: 0.0264489	Sterimol/B1: 2.02582	Sterimol/B2: 4.61892	Sterimol/B3: 4.99725
Sterimol/B4: 6.30435	Sterimol/L: 18.2584

Surface and Volume Properties
Accessible surface: 608.58	Positive charged surface: 407.113	Negative charged surface: 201.467	Volume: 320.5
Hydrophobic surface: 505.34	Hydrophilic surface: 103.24

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.