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MMsINC code: MMs01957946

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)CCN1C(=O)C(NC1=O)CCC(O)=O

InChI:

InChI=1/C15H18N2O5/c1-22-11-4-2-10(3-5-11)8-9-17-14(20)12(16-15(17)21)6-7-13(18)19/h2-5,12H,6-9H2,1H3,(H,16,21)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9355 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -1.99377	SlogP: 1.02287	Reactive groups: 0

Topological Properties
Globularity: 0.0451016	Sterimol/B1: 2.88119	Sterimol/B2: 4.01509	Sterimol/B3: 4.24108
Sterimol/B4: 4.31777	Sterimol/L: 19.1714

Surface and Volume Properties
Accessible surface: 558.83	Positive charged surface: 367.771	Negative charged surface: 191.059	Volume: 279
Hydrophobic surface: 350.782	Hydrophilic surface: 208.048

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

MMs01957947
IBS-ZINC06624015