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MMsINC code: MMs01275936

Type: Tautomer
Formula: C₁₂H₁₉NO₃

SMILES:

OC(CN(Cc1ccccc1)CCO)CO

InChI:

InChI=1/C12H19NO3/c14-7-6-13(9-12(16)10-15)8-11-4-2-1-3-5-11/h1-5,12,14-16H,6-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6104 kcal/mol

Physical Properties
Molecular Weight: 225.288 g/mol	logS: -0.64871	SlogP: 0.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0941059	Sterimol/B1: 2.69876	Sterimol/B2: 3.51821	Sterimol/B3: 3.90314
Sterimol/B4: 5.63355	Sterimol/L: 14.2577

Surface and Volume Properties
Accessible surface: 453.826	Positive charged surface: 330.075	Negative charged surface: 123.751	Volume: 226.625
Hydrophobic surface: 320.186	Hydrophilic surface: 133.64

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01275935
ENAMINE-ZINC02651819