MMsINC Database Search


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MMsINC code: MMs00795846

Type: Ionized
Formula: C₁₂H₁₂NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC(=O)[O-])C1CC1

InChI:

InChI=1/C12H13NO3/c14-11(15)7-8-1-5-10(6-2-8)13-12(16)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6226 kcal/mol

Physical Properties
Molecular Weight: 218.232 g/mol	logS: -2.18715	SlogP: 0.32747	Reactive groups: 0

Topological Properties
Globularity: 0.037895	Sterimol/B1: 2.56933	Sterimol/B2: 2.62752	Sterimol/B3: 3.50014
Sterimol/B4: 4.86946	Sterimol/L: 14.5231

Surface and Volume Properties
Accessible surface: 440.25	Positive charged surface: 236.897	Negative charged surface: 203.353	Volume: 208.875
Hydrophobic surface: 274.268	Hydrophilic surface: 165.982

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:

MMs00795845
CHEMBRIDGE-ZINC04833752