MMsINC Database Search


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

MMsINC code: MMs02181175

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])C1Nc2c(cccc2)C1(C)C

InChI:

InChI=1/C11H13NO2/c1-11(2)7-5-3-4-6-8(7)12-9(11)10(13)14/h3-6,9,12H,1-2H3,(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3608 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -2.02504	SlogP: 0.5082	Reactive groups: 0

Topological Properties
Globularity: 0.176917	Sterimol/B1: 2.19909	Sterimol/B2: 3.19153	Sterimol/B3: 4.91688
Sterimol/B4: 5.3988	Sterimol/L: 11.2439

Surface and Volume Properties
Accessible surface: 377.81	Positive charged surface: 217.465	Negative charged surface: 160.345	Volume: 187.5
Hydrophobic surface: 251.919	Hydrophilic surface: 125.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02181174
MDPI-ZINC03847659