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MMsINC code: MMs02361670

Type: Ionized
Formula: C₁₅H₁₈NO₂+

SMILES:

O(CCOc1ccccc1)c1cc(ccc1)C[NH3+]

InChI:

InChI=1/C15H17NO2/c16-12-13-5-4-8-15(11-13)18-10-9-17-14-6-2-1-3-7-14/h1-8,11H,9-10,12,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5468 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -2.92051	SlogP: 2.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0489474	Sterimol/B1: 3.2575	Sterimol/B2: 3.27579	Sterimol/B3: 3.32318
Sterimol/B4: 5.47732	Sterimol/L: 16.0499

Surface and Volume Properties
Accessible surface: 530.733	Positive charged surface: 368.713	Negative charged surface: 162.02	Volume: 255.25
Hydrophobic surface: 440.147	Hydrophilic surface: 90.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02361669
NCID-ZINC01749257