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MMsINC code: MMs03377642

Type: Ionized
Formula: C₁₅H₁₆NO+

SMILES:

O=Cc1cc(ccc1)-c1ccccc1CC[NH3+]

InChI:

InChI=1/C15H15NO/c16-9-8-13-5-1-2-7-15(13)14-6-3-4-12(10-14)11-17/h1-7,10-11H,8-9,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1836 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -3.51937	SlogP: 1.95047	Reactive groups: 1

Topological Properties
Globularity: 0.235991	Sterimol/B1: 3.49475	Sterimol/B2: 3.88813	Sterimol/B3: 4.61053
Sterimol/B4: 7.19245	Sterimol/L: 12.7611

Surface and Volume Properties
Accessible surface: 465.703	Positive charged surface: 315.12	Negative charged surface: 149.449	Volume: 240.75
Hydrophobic surface: 325.23	Hydrophilic surface: 140.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03377641
PUBCHEM-ZINC05764177