MMsINC Database Search


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MMsINC code: MMs01362842

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C20H21NO4/c1-20(2,3)16-8-10-17(11-9-16)21-18(23)13-25-19(24)15-6-4-14(12-22)5-7-15/h4-12H,13H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.806 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.78873	SlogP: 3.5921	Reactive groups: 1

Topological Properties
Globularity: 0.0215881	Sterimol/B1: 2.01788	Sterimol/B2: 4.09909	Sterimol/B3: 4.68558
Sterimol/B4: 5.36674	Sterimol/L: 20.2102

Surface and Volume Properties
Accessible surface: 627.279	Positive charged surface: 384.638	Negative charged surface: 242.641	Volume: 334.875
Hydrophobic surface: 430.082	Hydrophilic surface: 197.197

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.