MMsINC Database Search


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

MMsINC code: MMs00000843

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(N)C(O)=O

InChI:

InChI=1/C16H17NO4/c1-20-14-9-12(15(17)16(18)19)7-8-13(14)21-10-11-5-3-2-4-6-11/h2-9,15H,10,17H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0254 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.9143	SlogP: 2.7205	Reactive groups: 0

Topological Properties
Globularity: 0.0894073	Sterimol/B1: 2.42379	Sterimol/B2: 3.25383	Sterimol/B3: 4.35736
Sterimol/B4: 7.37227	Sterimol/L: 15.5819

Surface and Volume Properties
Accessible surface: 549.477	Positive charged surface: 353.557	Negative charged surface: 195.92	Volume: 273.75
Hydrophobic surface: 389.218	Hydrophilic surface: 160.259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00000844
ACDBLOCKS-ZINC02582451