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MMsINC code: MMs01267847

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

OC(CNC(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/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2917 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.04751	SlogP: 0.7859	Reactive groups: 0

Topological Properties
Globularity: 0.103647	Sterimol/B1: 2.1756	Sterimol/B2: 2.49	Sterimol/B3: 4.26301
Sterimol/B4: 5.78676	Sterimol/L: 14.2125

Surface and Volume Properties
Accessible surface: 442.969	Positive charged surface: 297.969	Negative charged surface: 145	Volume: 206.25
Hydrophobic surface: 320.69	Hydrophilic surface: 122.279

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

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Ions/Tautomers related molecules

MMs01267848
ENAMINE-ZINC02639120