MMsINC Database Search


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MMsINC code: MMs02403344

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])c1cc(N)c(cc1)C(C)(C)C

InChI:

InChI=1/C11H15NO2/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12/h4-6H,12H2,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1605 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -3.04174	SlogP: 0.9298	Reactive groups: 0

Topological Properties
Globularity: 0.12572	Sterimol/B1: 2.25412	Sterimol/B2: 3.66047	Sterimol/B3: 3.6607
Sterimol/B4: 6.04756	Sterimol/L: 11.5369

Surface and Volume Properties
Accessible surface: 394.21	Positive charged surface: 223.922	Negative charged surface: 170.288	Volume: 197.5
Hydrophobic surface: 217.45	Hydrophilic surface: 176.76

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:

MMs02403343
NCID-ZINC04773483