MMsINC Database Search


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

MMsINC code: MMs03377550

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)CN)c1cc(ccc1)-c1ccccc1CC(O)=O

InChI:

InChI=1/C16H15NO4/c17-10-16(20)21-13-6-3-5-11(8-13)14-7-2-1-4-12(14)9-15(18)19/h1-8H,9-10,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0816 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.87965	SlogP: 1.84477	Reactive groups: 0

Topological Properties
Globularity: 0.229252	Sterimol/B1: 3.0628	Sterimol/B2: 4.27097	Sterimol/B3: 4.44569
Sterimol/B4: 6.4969	Sterimol/L: 13.7336

Surface and Volume Properties
Accessible surface: 511.933	Positive charged surface: 325.28	Negative charged surface: 184.616	Volume: 267.875
Hydrophobic surface: 336.709	Hydrophilic surface: 175.224

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

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

MMs03377551
PUBCHEM-ZINC05764129