MMsINC Database Search


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MMsINC code: MMs00734408

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(CCC(=O)Nc1ccccc1C(OC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5/c1-22-13-7-9-14(10-8-13)24-12-11-17(20)19-16-6-4-3-5-15(16)18(21)23-2/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5524 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.74572	SlogP: 2.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0176426	Sterimol/B1: 2.44088	Sterimol/B2: 3.8624	Sterimol/B3: 4.46811
Sterimol/B4: 5.78925	Sterimol/L: 19.5578

Surface and Volume Properties
Accessible surface: 616.365	Positive charged surface: 431.187	Negative charged surface: 185.178	Volume: 311.75
Hydrophobic surface: 536.883	Hydrophilic surface: 79.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.