MMsINC Database Search


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MMsINC code: MMs00706128

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H18N2O5/c1-21-15(20)11-6-2-3-7-12(11)17-14(19)13(18)16-9-10-5-4-8-22-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,18)(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7568 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.83629	SlogP: 0.7069	Reactive groups: 0

Topological Properties
Globularity: 0.0192874	Sterimol/B1: 1.969	Sterimol/B2: 2.95152	Sterimol/B3: 3.19814
Sterimol/B4: 8.7363	Sterimol/L: 17.1416

Surface and Volume Properties
Accessible surface: 565.541	Positive charged surface: 409.582	Negative charged surface: 155.958	Volume: 283
Hydrophobic surface: 442.707	Hydrophilic surface: 122.834

Pharmacophoric Properties
Hydrogen bond donors: 2	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.