MMsINC Database Search


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

MMsINC code: MMs02217370

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(NCCc1ccccc1)\C=C(/O)\C

InChI:

InChI=1/C12H15NO2/c1-10(14)9-12(15)13-8-7-11-5-3-2-4-6-11/h2-6,9,14H,7-8H2,1H3,(H,13,15)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7238 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.77974	SlogP: 1.80707	Reactive groups: 0

Topological Properties
Globularity: 0.060491	Sterimol/B1: 3.23704	Sterimol/B2: 3.65522	Sterimol/B3: 3.67466
Sterimol/B4: 3.6916	Sterimol/L: 15.7117

Surface and Volume Properties
Accessible surface: 450.839	Positive charged surface: 269.763	Negative charged surface: 181.076	Volume: 211.25
Hydrophobic surface: 370.748	Hydrophilic surface: 80.091

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02217371 NCID-ZINC00564133	MMs02217373 NCID-ZINC00564133	MMs02217372 NCID-ZINC00564133
MMs02217374 NCID-ZINC00564133