MMsINC Database Search


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MMsINC code: MMs00644940

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-4-10-5-7-11(8-6-10)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6947 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.50719	SlogP: 0.75327	Reactive groups: 0

Topological Properties
Globularity: 0.0637409	Sterimol/B1: 2.16272	Sterimol/B2: 3.69519	Sterimol/B3: 4.68502
Sterimol/B4: 4.84546	Sterimol/L: 15.1227

Surface and Volume Properties
Accessible surface: 488.51	Positive charged surface: 291.909	Negative charged surface: 196.601	Volume: 253.375
Hydrophobic surface: 326.854	Hydrophilic surface: 161.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00644939
CHEMBRIDGE-ZINC00858800