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MMsINC code: MMs00437435

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O(C(C)C)c1ccc(cc1)\C=C/1\NC(=O)N(CC(=O)[O-])C\1=O

InChI:

InChI=1/C15H16N2O5/c1-9(2)22-11-5-3-10(4-6-11)7-12-14(20)17(8-13(18)19)15(21)16-12/h3-7,9H,8H2,1-2H3,(H,16,21)(H,18,19)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.752 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -3.33485	SlogP: 0.1164	Reactive groups: 0

Topological Properties
Globularity: 0.0476433	Sterimol/B1: 2.75066	Sterimol/B2: 3.64191	Sterimol/B3: 3.70816
Sterimol/B4: 6.48142	Sterimol/L: 15.8081

Surface and Volume Properties
Accessible surface: 541.497	Positive charged surface: 320.2	Negative charged surface: 221.297	Volume: 275.375
Hydrophobic surface: 313.439	Hydrophilic surface: 228.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00437434
ASINEX-ZINC05018760