MMsINC Database Search


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MMsINC code: MMs01420439

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C(=O)c1cc(cc(c1)C)C)CC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C20H21NO5/c1-4-25-20(24)16-7-5-6-8-17(16)21-18(22)12-26-19(23)15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.914 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.41982	SlogP: 3.27564	Reactive groups: 0

Topological Properties
Globularity: 0.0305457	Sterimol/B1: 2.44951	Sterimol/B2: 2.53902	Sterimol/B3: 4.55549
Sterimol/B4: 8.38997	Sterimol/L: 19.584

Surface and Volume Properties
Accessible surface: 666.514	Positive charged surface: 420.557	Negative charged surface: 245.957	Volume: 343.125
Hydrophobic surface: 542.352	Hydrophilic surface: 124.162

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.