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MMsINC code: MMs03057177

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccccc1C1NCCc2c1cc(O)c(O)c2

InChI:

InChI=1/C16H17NO3/c1-20-15-5-3-2-4-11(15)16-12-9-14(19)13(18)8-10(12)6-7-17-16/h2-5,8-9,16-19H,6-7H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6876 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.40363	SlogP: 2.43697	Reactive groups: 0

Topological Properties
Globularity: 0.23965	Sterimol/B1: 2.39615	Sterimol/B2: 3.88782	Sterimol/B3: 6.14916
Sterimol/B4: 6.41752	Sterimol/L: 11.667

Surface and Volume Properties
Accessible surface: 486.327	Positive charged surface: 338.652	Negative charged surface: 147.675	Volume: 259.375
Hydrophobic surface: 375.238	Hydrophilic surface: 111.089

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

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Ions/Tautomers related molecules

MMs03057178
PUBCHEM-ZINC03723131