MMsINC Database Search


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

MMsINC code: MMs00048686

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)c1ccccc1NCc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0594 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.91864	SlogP: 3.2633	Reactive groups: 0

Topological Properties
Globularity: 0.082719	Sterimol/B1: 3.58969	Sterimol/B2: 3.69702	Sterimol/B3: 4.77005
Sterimol/B4: 4.97104	Sterimol/L: 14.0631

Surface and Volume Properties
Accessible surface: 458.37	Positive charged surface: 263.385	Negative charged surface: 194.985	Volume: 225.75
Hydrophobic surface: 362.811	Hydrophilic surface: 95.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00048687
APOLLO-ZINC00329968