MMsINC Database Search


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MMsINC code: MMs00697929

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)N(CCC(OC)=O)c1ncccc1

InChI:

InChI=1/C18H18N2O5/c1-13(21)25-15-7-5-6-14(12-15)18(23)20(11-9-17(22)24-2)16-8-3-4-10-19-16/h3-8,10,12H,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.064 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -2.94561	SlogP: 2.2168	Reactive groups: 1

Topological Properties
Globularity: 0.0411995	Sterimol/B1: 2.47544	Sterimol/B2: 3.65728	Sterimol/B3: 5.9169
Sterimol/B4: 7.6591	Sterimol/L: 15.9174

Surface and Volume Properties
Accessible surface: 602.734	Positive charged surface: 388.443	Negative charged surface: 214.291	Volume: 315.625
Hydrophobic surface: 489.16	Hydrophilic surface: 113.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.