MMsINC Database Search


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MMsINC code: MMs02650048

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(NC(CC)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C12H15NO3/c1-2-10(12(15)16)13-11(14)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.571 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.37775	SlogP: -0.12623	Reactive groups: 0

Topological Properties
Globularity: 0.0653244	Sterimol/B1: 2.07976	Sterimol/B2: 2.60752	Sterimol/B3: 3.73968
Sterimol/B4: 6.22501	Sterimol/L: 13.2549

Surface and Volume Properties
Accessible surface: 447.748	Positive charged surface: 254.225	Negative charged surface: 193.522	Volume: 218.125
Hydrophobic surface: 318.511	Hydrophilic surface: 129.237

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:

MMs02650047
PUBCHEM-ZINC00280935