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MMsINC code: MMs03239199

Type: Ionized
Formula: C₁₁H₁₆NO₃+

SMILES:

Oc1cc(ccc1O)C(=O)CC[NH+](C)C

InChI:

InChI=1/C11H15NO3/c1-12(2)6-5-9(13)8-3-4-10(14)11(15)7-8/h3-4,7,14-15H,5-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.083 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -0.72131	SlogP: -0.1849	Reactive groups: 0

Topological Properties
Globularity: 0.0330625	Sterimol/B1: 2.45122	Sterimol/B2: 2.98138	Sterimol/B3: 3.58546
Sterimol/B4: 4.97136	Sterimol/L: 14.3755

Surface and Volume Properties
Accessible surface: 441.546	Positive charged surface: 327.807	Negative charged surface: 113.738	Volume: 211.625
Hydrophobic surface: 264.919	Hydrophilic surface: 176.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03239198
PUBCHEM-ZINC05319035