MMsINC Database Search


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MMsINC code: MMs00266746

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H18N2O5/c1-21-15(20)10-4-6-11(7-5-10)17-14(19)13(18)16-9-12-3-2-8-22-12/h4-7,12H,2-3,8-9H2,1H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0199 kcal/mol

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

Topological Properties
Globularity: 0.0224843	Sterimol/B1: 3.16013	Sterimol/B2: 3.26701	Sterimol/B3: 3.46174
Sterimol/B4: 4.80602	Sterimol/L: 20.138

Surface and Volume Properties
Accessible surface: 578.476	Positive charged surface: 413.599	Negative charged surface: 164.876	Volume: 283
Hydrophobic surface: 430.296	Hydrophilic surface: 148.18

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.