MMsINC Database Search


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MMsINC code: MMs03944295

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OCc1ccccc1N1CCCCC1

InChI:

InChI=1/C12H17NO/c14-10-11-6-2-3-7-12(11)13-8-4-1-5-9-13/h2-3,6-7,14H,1,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4833 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.83746	SlogP: 2.4356	Reactive groups: 0

Topological Properties
Globularity: 0.165422	Sterimol/B1: 3.44023	Sterimol/B2: 3.60782	Sterimol/B3: 3.63454
Sterimol/B4: 6.29036	Sterimol/L: 11.7537

Surface and Volume Properties
Accessible surface: 409.224	Positive charged surface: 299.164	Negative charged surface: 110.06	Volume: 202.5
Hydrophobic surface: 343.691	Hydrophilic surface: 65.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.