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MMsINC code: MMs03522102

Type: Ionized
Formula: C₁₁H₁₅N₂O₂+

SMILES:

Oc1c(c2c([nH]cc2CC[NH3+])cc1O)C

InChI:

InChI=1/C11H14N2O2/c1-6-10-7(2-3-12)5-13-8(10)4-9(14)11(6)15/h4-5,13-15H,2-3,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6115 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -0.81335	SlogP: 0.67189	Reactive groups: 0

Topological Properties
Globularity: 0.0584134	Sterimol/B1: 2.37247	Sterimol/B2: 2.54796	Sterimol/B3: 3.18306
Sterimol/B4: 7.0548	Sterimol/L: 12.4791

Surface and Volume Properties
Accessible surface: 413.028	Positive charged surface: 299.73	Negative charged surface: 108.697	Volume: 202.875
Hydrophobic surface: 208.85	Hydrophilic surface: 204.178

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Parent related molecule:

MMs03522101
PUBCHEM-ZINC06069189