MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00099602

Type: Ionized
Formula: C₁₅H₁₆NO₂+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]Cc1ccccc1

InChI:

InChI=1/C15H15NO2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14/h1-8,16H,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7637 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.82399	SlogP: 2.2117	Reactive groups: 0

Topological Properties
Globularity: 0.104199	Sterimol/B1: 2.52334	Sterimol/B2: 3.25183	Sterimol/B3: 4.98478
Sterimol/B4: 5.03148	Sterimol/L: 15.3488

Surface and Volume Properties
Accessible surface: 493.623	Positive charged surface: 327.753	Negative charged surface: 165.87	Volume: 246.625
Hydrophobic surface: 411.447	Hydrophilic surface: 82.176

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:

MMs00099601
ASINEX-ZINC00250766