MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02549556

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccccc1NC(C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO3/c1-11-7-9-12(10-8-11)15(16(18)19)17-13-5-3-4-6-14(13)20-2/h3-10,15,17H,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.992 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.46938	SlogP: 3.33692	Reactive groups: 0

Topological Properties
Globularity: 0.08255	Sterimol/B1: 2.57657	Sterimol/B2: 4.15208	Sterimol/B3: 4.66939
Sterimol/B4: 5.88064	Sterimol/L: 14.864

Surface and Volume Properties
Accessible surface: 523.378	Positive charged surface: 326.13	Negative charged surface: 197.248	Volume: 269.375
Hydrophobic surface: 433.508	Hydrophilic surface: 89.87

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

Ions/Tautomers related molecules

MMs02549557
OAKWOOD-ZINC04244849