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MMsINC code: MMs03175602

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

OC(C(N(C)C)CO)c1ccccc1

InChI:

InChI=1/C11H17NO2/c1-12(2)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8973 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -0.85125	SlogP: 0.738	Reactive groups: 0

Topological Properties
Globularity: 0.292736	Sterimol/B1: 2.85029	Sterimol/B2: 3.18582	Sterimol/B3: 4.22613
Sterimol/B4: 5.79208	Sterimol/L: 10.4712

Surface and Volume Properties
Accessible surface: 385.89	Positive charged surface: 291.763	Negative charged surface: 94.1268	Volume: 203.625
Hydrophobic surface: 324.082	Hydrophilic surface: 61.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03175603
PUBCHEM-ZINC04823966