MMsINC Database Search


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MMsINC code: MMs02216772

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OCCc1ccccc1N

InChI:

InChI=1/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3501 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -0.93825	SlogP: 0.80357	Reactive groups: 0

Topological Properties
Globularity: 0.0935187	Sterimol/B1: 2.46699	Sterimol/B2: 2.55854	Sterimol/B3: 2.90764
Sterimol/B4: 5.70384	Sterimol/L: 10.8153

Surface and Volume Properties
Accessible surface: 330.482	Positive charged surface: 218.453	Negative charged surface: 112.029	Volume: 144.375
Hydrophobic surface: 230.998	Hydrophilic surface: 99.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.