MMsINC Database Search


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MMsINC code: MMs03039110

Type: Ionized
Formula: C₁₂H₁₆NO₃-

SMILES:

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

InChI:

InChI=1/C12H17NO3/c1-3-12(13,11(14)15)9-5-7-10(8-6-9)16-4-2/h5-8H,3-4,13H2,1-2H3,(H,14,15)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1052 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -2.21266	SlogP: 0.7107	Reactive groups: 0

Topological Properties
Globularity: 0.128705	Sterimol/B1: 2.02764	Sterimol/B2: 2.43822	Sterimol/B3: 4.73805
Sterimol/B4: 6.09556	Sterimol/L: 13.3334

Surface and Volume Properties
Accessible surface: 447.367	Positive charged surface: 283.475	Negative charged surface: 163.891	Volume: 221.125
Hydrophobic surface: 291.191	Hydrophilic surface: 156.176

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:

MMs03039109
PUBCHEM-ZINC03677013