MMsINC Database Search


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MMsINC code: MMs03019064

Type: Ionized
Formula: C₁₂H₁₄NO₂-

SMILES:

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

InChI:

InChI=1/C12H15NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7043 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -2.17066	SlogP: 1.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0693092	Sterimol/B1: 2.3285	Sterimol/B2: 3.30445	Sterimol/B3: 4.29085
Sterimol/B4: 5.4141	Sterimol/L: 14.6537

Surface and Volume Properties
Accessible surface: 444.635	Positive charged surface: 255.598	Negative charged surface: 189.037	Volume: 212.25
Hydrophobic surface: 273.722	Hydrophilic surface: 170.913

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:

MMs03019063
PUBCHEM-ZINC03601697