MMsINC Database Search


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MMsINC code: MMs02181177

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3611 kcal/mol

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

Topological Properties
Globularity: 0.176949	Sterimol/B1: 2.47798	Sterimol/B2: 2.49865	Sterimol/B3: 4.61765
Sterimol/B4: 6.11206	Sterimol/L: 11.2423

Surface and Volume Properties
Accessible surface: 371.74	Positive charged surface: 214.777	Negative charged surface: 156.963	Volume: 187.5
Hydrophobic surface: 248.301	Hydrophilic surface: 123.439

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:

MMs02181176
MDPI-ZINC03847660