MMsINC Database Search


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MMsINC code: MMs00101450

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])c1n(C=C)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H13NO2/c1-3-15-12(8-9-13(15)14(16)17)11-6-4-10(2)5-7-11/h3-9H,1H2,2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5684 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.23696	SlogP: 1.92752	Reactive groups: 0

Topological Properties
Globularity: 0.0907983	Sterimol/B1: 3.44122	Sterimol/B2: 3.5289	Sterimol/B3: 4.6203
Sterimol/B4: 4.82815	Sterimol/L: 13.8772

Surface and Volume Properties
Accessible surface: 448.919	Positive charged surface: 218.612	Negative charged surface: 230.307	Volume: 226.625
Hydrophobic surface: 329.192	Hydrophilic surface: 119.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00101449
ASINEX-ZINC00259218