MMsINC Database Search


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MMsINC code: MMs00837896

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-9(13(17)18)15-12(16)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9622 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -4.13409	SlogP: 0.8523	Reactive groups: 0

Topological Properties
Globularity: 0.0672395	Sterimol/B1: 2.52222	Sterimol/B2: 3.83502	Sterimol/B3: 4.2982
Sterimol/B4: 4.65345	Sterimol/L: 15.0227

Surface and Volume Properties
Accessible surface: 487.584	Positive charged surface: 284.944	Negative charged surface: 202.64	Volume: 252.875
Hydrophobic surface: 305.795	Hydrophilic surface: 181.789

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:

MMs00837895
CHEMDIV-ZINC00195912