MMsINC Database Search


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MMsINC code: MMs02703729

Type: Ionized
Formula: C₁₄H₁₂NO₃-

SMILES:

o1c(C)c(cc1C)\C=N\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO3/c1-9-7-12(10(2)18-9)8-15-13-5-3-11(4-6-13)14(16)17/h3-8H,1-2H3,(H,16,17)/p-1/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.598 kcal/mol

Physical Properties
Molecular Weight: 242.254 g/mol	logS: -3.7649	SlogP: 2.01054	Reactive groups: 0

Topological Properties
Globularity: 0.0685341	Sterimol/B1: 2.71839	Sterimol/B2: 3.63565	Sterimol/B3: 3.64079
Sterimol/B4: 5.62386	Sterimol/L: 15.8483

Surface and Volume Properties
Accessible surface: 487.315	Positive charged surface: 259.247	Negative charged surface: 228.067	Volume: 235.25
Hydrophobic surface: 378.253	Hydrophilic surface: 109.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02703728
PUBCHEM-ZINC00561792