MMsINC Database Search


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

MMsINC code: MMs02805185

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])CC1Nc2c(CC1)cccc2

InChI:

InChI=1/C11H13NO2/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12-9/h1-4,9,12H,5-7H2,(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)=20.2854 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -1.70519	SlogP: 0.55327	Reactive groups: 0

Topological Properties
Globularity: 0.0554543	Sterimol/B1: 2.86973	Sterimol/B2: 2.91115	Sterimol/B3: 3.92644
Sterimol/B4: 4.49356	Sterimol/L: 12.5169

Surface and Volume Properties
Accessible surface: 385.042	Positive charged surface: 227.615	Negative charged surface: 157.427	Volume: 184.125
Hydrophobic surface: 290.4	Hydrophilic surface: 94.642

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:

MMs02805184
PUBCHEM-ZINC01433273