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MMsINC code: MMs03451885

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H13NO3/c20-17-15(18(21)22)11-8-13-7-10-14(19-16(13)17)9-6-12-4-2-1-3-5-12/h1-11,20H,(H,21,22)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7906 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -3.98107	SlogP: 3.809	Reactive groups: 0

Topological Properties
Globularity: 0.00116317	Sterimol/B1: 2.13186	Sterimol/B2: 2.13354	Sterimol/B3: 4.10656
Sterimol/B4: 5.84486	Sterimol/L: 17.1147

Surface and Volume Properties
Accessible surface: 536.498	Positive charged surface: 283.812	Negative charged surface: 247.15	Volume: 274
Hydrophobic surface: 390.312	Hydrophilic surface: 146.186

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

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Ions/Tautomers related molecules

MMs03451886
PUBCHEM-ZINC05934038