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MMsINC code: MMs01267850

Type: Ionized
Formula: C₁₁H₁₈NO₂+

SMILES:

OC(C[NH2+]C(C)c1ccccc1)CO

InChI:

InChI=1/C11H17NO2/c1-9(12-7-11(14)8-13)10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3/p+1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4863 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -1.02312	SlogP: -0.2403	Reactive groups: 0

Topological Properties
Globularity: 0.115545	Sterimol/B1: 2.06072	Sterimol/B2: 2.26002	Sterimol/B3: 4.96486
Sterimol/B4: 5.13719	Sterimol/L: 14.2814

Surface and Volume Properties
Accessible surface: 438.752	Positive charged surface: 309.9	Negative charged surface: 128.852	Volume: 210.375
Hydrophobic surface: 322.43	Hydrophilic surface: 116.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01267849
ENAMINE-ZINC02639121