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MMsINC code: MMs02337510

Type: Ionized
Formula: C₁₂H₁₈NO₂+

SMILES:

O(C(=O)C(C([NH3+])C)c1ccccc1)CC

InChI:

InChI=1/C12H17NO2/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-9,11H,3,13H2,1-2H3/p+1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1028 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -2.02403	SlogP: 0.9637	Reactive groups: 0

Topological Properties
Globularity: 0.128159	Sterimol/B1: 3.04604	Sterimol/B2: 3.6697	Sterimol/B3: 3.76483
Sterimol/B4: 5.77635	Sterimol/L: 13.5722

Surface and Volume Properties
Accessible surface: 446.146	Positive charged surface: 313.236	Negative charged surface: 132.91	Volume: 222.125
Hydrophobic surface: 334.625	Hydrophilic surface: 111.521

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

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:

MMs02337509
NCID-ZINC01710340