MMsINC Database Search


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MMsINC code: MMs02617553

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=C([O-])C([NH3+])Cc1cc(ccc1)C[NH3+]

InChI:

InChI=1/C10H14N2O2/c11-6-8-3-1-2-7(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)=30.047 kcal/mol

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

Topological Properties
Globularity: 0.132787	Sterimol/B1: 2.51949	Sterimol/B2: 3.2202	Sterimol/B3: 3.63845
Sterimol/B4: 5.85638	Sterimol/L: 11.9364

Surface and Volume Properties
Accessible surface: 411.558	Positive charged surface: 288.942	Negative charged surface: 122.616	Volume: 194.375
Hydrophobic surface: 197.367	Hydrophilic surface: 214.191

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

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Parent related molecule:

MMs02617552
PEPTECH-ZINC04241978