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MMsINC code: MMs02824542

Type: Ionized
Formula: C₁₄H₁₆NO+

SMILES:

O(c1ccc(cc1)C([NH3+])C)c1ccccc1

InChI:

InChI=1/C14H15NO/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-11H,15H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1684 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -3.13533	SlogP: 2.8773	Reactive groups: 0

Topological Properties
Globularity: 0.087537	Sterimol/B1: 2.76308	Sterimol/B2: 3.73677	Sterimol/B3: 4.08348
Sterimol/B4: 5.1317	Sterimol/L: 14.1217

Surface and Volume Properties
Accessible surface: 463.798	Positive charged surface: 305.288	Negative charged surface: 158.51	Volume: 230
Hydrophobic surface: 380.503	Hydrophilic surface: 83.295

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

MMs02824541
PUBCHEM-ZINC01847344