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MMsINC code: MMs02237991

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O(C)c1cc2c([nH]cc2CC(NC(=O)C)C(=O)[O-])cc1

InChI:

InChI=1/C14H16N2O4/c1-8(17)16-13(14(18)19)5-9-7-15-12-4-3-10(20-2)6-11(9)12/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8902 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.19641	SlogP: -0.02643	Reactive groups: 0

Topological Properties
Globularity: 0.0689982	Sterimol/B1: 2.38365	Sterimol/B2: 4.51298	Sterimol/B3: 4.62514
Sterimol/B4: 5.42316	Sterimol/L: 14.5143

Surface and Volume Properties
Accessible surface: 494.524	Positive charged surface: 311.863	Negative charged surface: 179.117	Volume: 257.75
Hydrophobic surface: 334.765	Hydrophilic surface: 159.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02237990
NCID-ZINC01580371