MMsINC Database Search


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MMsINC code: MMs02549575

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])C(Nc1cc(ccc1)C)(C)C

InChI:

InChI=1/C11H15NO2/c1-8-5-4-6-9(7-8)12-11(2,3)10(13)14/h4-7,12H,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)=67.2971 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.56597	SlogP: 0.93542	Reactive groups: 0

Topological Properties
Globularity: 0.114976	Sterimol/B1: 2.24071	Sterimol/B2: 3.64536	Sterimol/B3: 3.65592
Sterimol/B4: 6.21677	Sterimol/L: 12.0773

Surface and Volume Properties
Accessible surface: 406.212	Positive charged surface: 230.462	Negative charged surface: 175.75	Volume: 196.75
Hydrophobic surface: 294.365	Hydrophilic surface: 111.847

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:

MMs02549574
OAKWOOD-ZINC04244886