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MMsINC code: MMs02298389

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O=C(CCC(NC(=O)C)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H17NO4/c1-9-3-5-11(6-4-9)13(17)8-7-12(14(18)19)15-10(2)16/h3-6,12H,7-8H2,1-2H3,(H,15,16)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8938 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -2.68362	SlogP: 0.21252	Reactive groups: 0

Topological Properties
Globularity: 0.0456236	Sterimol/B1: 2.97575	Sterimol/B2: 3.31385	Sterimol/B3: 4.16414
Sterimol/B4: 5.47551	Sterimol/L: 14.9349

Surface and Volume Properties
Accessible surface: 508.445	Positive charged surface: 278.68	Negative charged surface: 229.765	Volume: 254
Hydrophobic surface: 355.395	Hydrophilic surface: 153.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02298388
NCID-ZINC01661266