MMsINC Database Search


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MMsINC code: MMs02687442

Type: Ionized
Formula: C₁₄H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C14H19NO4/c1-3-19-12-6-4-11(5-7-12)15-13(16)8-10(2)9-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5624 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -2.70168	SlogP: 1.19	Reactive groups: 0

Topological Properties
Globularity: 0.025039	Sterimol/B1: 3.10873	Sterimol/B2: 3.42654	Sterimol/B3: 3.49162
Sterimol/B4: 4.17816	Sterimol/L: 19.0499

Surface and Volume Properties
Accessible surface: 539.7	Positive charged surface: 329.509	Negative charged surface: 210.19	Volume: 258.25
Hydrophobic surface: 361.337	Hydrophilic surface: 178.363

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:

MMs02687441
PUBCHEM-ZINC00463876