MMsINC Database Search


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MMsINC code: MMs02997004

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

Oc1ccccc1\C=N\C(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-13-9-5-4-8-12(13)10-16-14(15(18)19)11-6-2-1-3-7-11/h1-10,14,17H,(H,18,19)/b16-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9949 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -2.88755	SlogP: 2.7325	Reactive groups: 0

Topological Properties
Globularity: 0.140375	Sterimol/B1: 2.65344	Sterimol/B2: 2.8708	Sterimol/B3: 4.79154
Sterimol/B4: 6.18309	Sterimol/L: 13.8021

Surface and Volume Properties
Accessible surface: 486.711	Positive charged surface: 277.028	Negative charged surface: 209.683	Volume: 245.75
Hydrophobic surface: 360.173	Hydrophilic surface: 126.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02997005
PUBCHEM-ZINC03122886