MMsINC Database Search


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MMsINC code: MMs00166388

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O1CCN(CC1)C(=O)c1ccc(NC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C15H18N2O5/c18-13(5-6-14(19)20)16-12-3-1-11(2-4-12)15(21)17-7-9-22-10-8-17/h1-4H,5-10H2,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3377 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -1.67827	SlogP: 0.9623	Reactive groups: 0

Topological Properties
Globularity: 0.0620321	Sterimol/B1: 2.50018	Sterimol/B2: 2.82411	Sterimol/B3: 4.23847
Sterimol/B4: 5.45464	Sterimol/L: 18.4699

Surface and Volume Properties
Accessible surface: 546.431	Positive charged surface: 381.416	Negative charged surface: 165.015	Volume: 278.875
Hydrophobic surface: 354.953	Hydrophilic surface: 191.478

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00166389
ASINEX-ZINC00794623