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MMsINC code: MMs02251867

Type: Ionized
Formula: C₁₂H₁₅N₂O₂+

SMILES:

Oc1cc2c(n(cc2CC[NH3+])C(=O)C)cc1

InChI:

InChI=1/C12H14N2O2/c1-8(15)14-7-9(4-5-13)11-6-10(16)2-3-12(11)14/h2-3,6-7,16H,4-5,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0877 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -1.30351	SlogP: 0.79137	Reactive groups: 0

Topological Properties
Globularity: 0.0536519	Sterimol/B1: 2.20164	Sterimol/B2: 2.77209	Sterimol/B3: 2.89172
Sterimol/B4: 9.73387	Sterimol/L: 11.5257

Surface and Volume Properties
Accessible surface: 445.109	Positive charged surface: 300.197	Negative charged surface: 140.168	Volume: 218.125
Hydrophobic surface: 265.369	Hydrophilic surface: 179.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02251866
NCID-ZINC01598249