MMsINC Database Search


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MMsINC code: MMs00078042

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C18H19NO5/c1-12(24-14-10-8-13(22-2)9-11-14)17(20)19-16-7-5-4-6-15(16)18(21)23-3/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.816 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.19101	SlogP: 2.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0494686	Sterimol/B1: 1.969	Sterimol/B2: 5.05571	Sterimol/B3: 5.55824
Sterimol/B4: 5.98445	Sterimol/L: 17.8882

Surface and Volume Properties
Accessible surface: 598.982	Positive charged surface: 406.832	Negative charged surface: 192.15	Volume: 312.875
Hydrophobic surface: 507.702	Hydrophilic surface: 91.28

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