MMsINC Database Search


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MMsINC code: MMs02339377

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(Nc1ccccc1)C(C(C(=O)[O-])C)C

InChI:

InChI=1/C12H15NO3/c1-8(9(2)12(15)16)11(14)13-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,14)(H,15,16)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8173 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.01064	SlogP: 0.6472	Reactive groups: 0

Topological Properties
Globularity: 0.0948883	Sterimol/B1: 2.16711	Sterimol/B2: 2.48633	Sterimol/B3: 4.6229
Sterimol/B4: 5.30404	Sterimol/L: 14.4096

Surface and Volume Properties
Accessible surface: 441.671	Positive charged surface: 234.888	Negative charged surface: 206.783	Volume: 217.25
Hydrophobic surface: 301.816	Hydrophilic surface: 139.855

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

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:

MMs02339376
NCID-ZINC01712652