MMsINC Database Search


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MMsINC code: MMs03958060

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)CC(CC(=O)[O-])(C)C

InChI:

InChI=1/C14H19NO3/c1-10-4-6-11(7-5-10)15-12(16)8-14(2,3)9-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1707 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -3.31323	SlogP: 1.48982	Reactive groups: 0

Topological Properties
Globularity: 0.0426319	Sterimol/B1: 3.3193	Sterimol/B2: 3.62429	Sterimol/B3: 3.68537
Sterimol/B4: 4.31092	Sterimol/L: 16.5998

Surface and Volume Properties
Accessible surface: 489.568	Positive charged surface: 291.956	Negative charged surface: 197.612	Volume: 252.375
Hydrophobic surface: 342.911	Hydrophilic surface: 146.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03958059
VITASM-ZINC04699877