MMsINC Database Search


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MMsINC code: MMs03172048

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

Oc1cc(\N=C\c2ccc(cc2)C)ccc1C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c1-10-2-4-11(5-3-10)9-16-12-6-7-13(15(18)19)14(17)8-12/h2-9,17H,1H3,(H,18,19)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7291 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.65144	SlogP: 1.81472	Reactive groups: 0

Topological Properties
Globularity: 0.0548645	Sterimol/B1: 3.51597	Sterimol/B2: 3.81368	Sterimol/B3: 3.85305
Sterimol/B4: 3.90283	Sterimol/L: 16.4923

Surface and Volume Properties
Accessible surface: 486.511	Positive charged surface: 255.347	Negative charged surface: 231.164	Volume: 240.375
Hydrophobic surface: 355.296	Hydrophilic surface: 131.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03172047
PUBCHEM-ZINC04794387