MMsINC Database Search


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MMsINC code: MMs03019054

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

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

InChI:

InChI=1/C11H15NO2/c1-3-12-10-6-4-9(5-7-10)8(2)11(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.862 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.00164	SlogP: 0.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0714899	Sterimol/B1: 3.275	Sterimol/B2: 3.50428	Sterimol/B3: 4.20045
Sterimol/B4: 4.23809	Sterimol/L: 13.3857

Surface and Volume Properties
Accessible surface: 422.076	Positive charged surface: 258.934	Negative charged surface: 163.142	Volume: 197.875
Hydrophobic surface: 282.352	Hydrophilic surface: 139.724

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:

MMs03019053
PUBCHEM-ZINC03601688