MMsINC Database Search


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MMsINC code: MMs03019058

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])C(C)c1ccc(NC)cc1

InChI:

InChI=1/C10H13NO2/c1-7(10(12)13)8-3-5-9(11-2)6-4-8/h3-7,11H,1-2H3,(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6366 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -1.67443	SlogP: 0.5817	Reactive groups: 0

Topological Properties
Globularity: 0.0985742	Sterimol/B1: 2.37971	Sterimol/B2: 3.07633	Sterimol/B3: 4.37484
Sterimol/B4: 5.365	Sterimol/L: 12.3002

Surface and Volume Properties
Accessible surface: 388.197	Positive charged surface: 247.363	Negative charged surface: 140.834	Volume: 180.25
Hydrophobic surface: 268.664	Hydrophilic surface: 119.533

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

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Parent related molecule:

MMs03019057
PUBCHEM-ZINC03601692