MMsINC Database Search


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MMsINC code: MMs01263206

Type: Tautomer
Formula: C₁₂H₁₄N₂O₃

SMILES:

O1CCN(\N=C\c2ccc(cc2)C(O)=O)CC1

InChI:

InChI=1/C12H14N2O3/c15-12(16)11-3-1-10(2-4-11)9-13-14-5-7-17-8-6-14/h1-4,9H,5-8H2,(H,15,16)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9933 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.51951	SlogP: 1.0509	Reactive groups: 0

Topological Properties
Globularity: 0.0250216	Sterimol/B1: 2.48339	Sterimol/B2: 2.96483	Sterimol/B3: 3.12104
Sterimol/B4: 5.31777	Sterimol/L: 15.0354

Surface and Volume Properties
Accessible surface: 457.471	Positive charged surface: 327.281	Negative charged surface: 130.191	Volume: 224.875
Hydrophobic surface: 329.88	Hydrophilic surface: 127.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01263205
ENAMINE-ZINC02632425