MMsINC Database Search


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MMsINC code: MMs02850005

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])Cc1ccc(NC(C)C)cc1

InChI:

InChI=1/C11H15NO2/c1-8(2)12-10-5-3-9(4-6-10)7-11(13)14/h3-6,8,12H,7H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5155 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.12708	SlogP: 0.79927	Reactive groups: 0

Topological Properties
Globularity: 0.0787239	Sterimol/B1: 2.59055	Sterimol/B2: 3.37182	Sterimol/B3: 4.09375
Sterimol/B4: 4.13316	Sterimol/L: 13.0531

Surface and Volume Properties
Accessible surface: 421.048	Positive charged surface: 246.93	Negative charged surface: 174.118	Volume: 199
Hydrophobic surface: 284.578	Hydrophilic surface: 136.47

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02850004
PUBCHEM-ZINC02012263