MMsINC Database Search


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MMsINC code: MMs03343390

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(N(CC(=O)[O-])c1ccccc1CC)C

InChI:

InChI=1/C12H15NO3/c1-3-10-6-4-5-7-11(10)13(9(2)14)8-12(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0389 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.42032	SlogP: 0.35177	Reactive groups: 0

Topological Properties
Globularity: 0.495856	Sterimol/B1: 2.51422	Sterimol/B2: 4.45526	Sterimol/B3: 4.60907
Sterimol/B4: 7.54434	Sterimol/L: 10.4103

Surface and Volume Properties
Accessible surface: 413.784	Positive charged surface: 225.489	Negative charged surface: 188.296	Volume: 218.5
Hydrophobic surface: 281.704	Hydrophilic surface: 132.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03343389
PUBCHEM-ZINC05674471