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MMsINC code: MMs03625348

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)CC1NCC(O)C1O

InChI:

InChI=1/C12H17NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-15H,6-7H2,1H3/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9208 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -0.98099	SlogP: -0.06873	Reactive groups: 0

Topological Properties
Globularity: 0.0781323	Sterimol/B1: 3.00962	Sterimol/B2: 3.17954	Sterimol/B3: 3.43939
Sterimol/B4: 5.111	Sterimol/L: 14.1476

Surface and Volume Properties
Accessible surface: 450.951	Positive charged surface: 351.191	Negative charged surface: 99.7596	Volume: 219.875
Hydrophobic surface: 340.931	Hydrophilic surface: 110.02

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03625349
PUBCHEM-ZINC06230407