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MMsINC code: MMs03099166

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O1CC(N(CC1)Cc1ccccc1)CO

InChI:

InChI=1/C12H17NO2/c14-9-12-10-15-7-6-13(12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.853 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.34527	SlogP: 1.1461	Reactive groups: 0

Topological Properties
Globularity: 0.144694	Sterimol/B1: 2.89068	Sterimol/B2: 4.00896	Sterimol/B3: 4.26938
Sterimol/B4: 4.98422	Sterimol/L: 12.2456

Surface and Volume Properties
Accessible surface: 417.065	Positive charged surface: 311.844	Negative charged surface: 105.222	Volume: 213.25
Hydrophobic surface: 356.775	Hydrophilic surface: 60.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03099167
PUBCHEM-ZINC04202899