MMsINC Database Search


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MMsINC code: MMs03240835

Type: Ionized
Formula: C₁₁H₁₂NO₂-

SMILES:

O=C([O-])c1cc2CCCN(c2cc1)C

InChI:

InChI=1/C11H13NO2/c1-12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7707 kcal/mol

Physical Properties
Molecular Weight: 190.222 g/mol	logS: -1.92778	SlogP: 0.43247	Reactive groups: 0

Topological Properties
Globularity: 0.0498491	Sterimol/B1: 2.11772	Sterimol/B2: 2.88244	Sterimol/B3: 2.9454
Sterimol/B4: 6.33362	Sterimol/L: 11.6348

Surface and Volume Properties
Accessible surface: 387.303	Positive charged surface: 253.97	Negative charged surface: 133.332	Volume: 186.5
Hydrophobic surface: 291.448	Hydrophilic surface: 95.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs03240834
PUBCHEM-ZINC05328843