MMsINC Database Search


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MMsINC code: MMs00059644

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])c1cc(-n2c(ccc2C)C)ccc1

InChI:

InChI=1/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1692 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.4026	SlogP: 1.45764	Reactive groups: 0

Topological Properties
Globularity: 0.107207	Sterimol/B1: 2.12749	Sterimol/B2: 2.61244	Sterimol/B3: 3.68171
Sterimol/B4: 6.95821	Sterimol/L: 12.496

Surface and Volume Properties
Accessible surface: 421.796	Positive charged surface: 210.48	Negative charged surface: 211.316	Volume: 214.625
Hydrophobic surface: 323.078	Hydrophilic surface: 98.718

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:

MMs00059643
ASINEX-ZINC00029114