MMsINC Database Search


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

MMsINC code: MMs02241330

Type: Tautomer
Formula: C₁₂H₁₅NO₂

SMILES:

O=C(Nc1ccccc1)\C=C(\O)/CCC

InChI:

InChI=1/C12H15NO2/c1-2-6-11(14)9-12(15)13-10-7-4-3-5-8-10/h3-5,7-9,14H,2,6H2,1H3,(H,13,15)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8788 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.49122	SlogP: 2.8671	Reactive groups: 0

Topological Properties
Globularity: 0.043072	Sterimol/B1: 2.23154	Sterimol/B2: 2.73913	Sterimol/B3: 2.81911
Sterimol/B4: 6.76962	Sterimol/L: 12.2904

Surface and Volume Properties
Accessible surface: 434.277	Positive charged surface: 266.146	Negative charged surface: 168.131	Volume: 210.625
Hydrophobic surface: 336.707	Hydrophilic surface: 97.57

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:

Parent related molecule:

MMs02241326
NCID-ZINC01584768