MMsINC Database Search


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MMsINC code: MMs03695390

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

Oc1ccccc1\C=N\C(CCC)C(=O)[O-]

InChI:

InChI=1/C12H15NO3/c1-2-5-10(12(15)16)13-8-9-6-3-4-7-11(9)14/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/p-1/b13-8+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.172 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.4243	SlogP: 0.7297	Reactive groups: 0

Topological Properties
Globularity: 0.0794287	Sterimol/B1: 2.42549	Sterimol/B2: 2.76631	Sterimol/B3: 4.31261
Sterimol/B4: 6.89854	Sterimol/L: 13.4618

Surface and Volume Properties
Accessible surface: 446.325	Positive charged surface: 260.348	Negative charged surface: 185.977	Volume: 215.875
Hydrophobic surface: 311.08	Hydrophilic surface: 135.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03695389
PUBCHEM-ZINC06381162