MMsINC Database Search


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

MMsINC code: MMs02350377

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

Oc1ccc(cc1)\C=C\C(=O)N(CCO)C

InChI:

InChI=1/C12H15NO3/c1-13(8-9-14)12(16)7-4-10-2-5-11(15)6-3-10/h2-7,14-15H,8-9H2,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5235 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.36635	SlogP: 0.8561	Reactive groups: 0

Topological Properties
Globularity: 0.0429465	Sterimol/B1: 1.9965	Sterimol/B2: 2.58571	Sterimol/B3: 3.60812
Sterimol/B4: 5.80726	Sterimol/L: 14.9998

Surface and Volume Properties
Accessible surface: 455.687	Positive charged surface: 315.808	Negative charged surface: 139.878	Volume: 220.625
Hydrophobic surface: 336.272	Hydrophilic surface: 119.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.