MMsINC Database Search


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MMsINC code: MMs02616650

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=C([O-])C([NH3+])Cc1ccc(cc1)C[NH3+]

InChI:

InChI=1/C10H14N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9358 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -0.9837	SlogP: -2.40223	Reactive groups: 0

Topological Properties
Globularity: 0.0916292	Sterimol/B1: 2.42991	Sterimol/B2: 3.19432	Sterimol/B3: 3.36147
Sterimol/B4: 4.81886	Sterimol/L: 13.6024

Surface and Volume Properties
Accessible surface: 411.566	Positive charged surface: 287.484	Negative charged surface: 124.081	Volume: 195
Hydrophobic surface: 197.459	Hydrophilic surface: 214.107

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

MMs02616649
PEPTECH-ZINC02540044