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MMsINC code: MMs02178521

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

O=C1Nc2cc(ccc2C=C1)\C=C\C(O)=O

InChI:

InChI=1/C12H9NO3/c14-11-5-4-9-3-1-8(2-6-12(15)16)7-10(9)13-11/h1-7H,(H,13,14)(H,15,16)/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5866 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -2.69041	SlogP: 1.7497	Reactive groups: 0

Topological Properties
Globularity: 6.73692e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 2.55019
Sterimol/B4: 5.42016	Sterimol/L: 14.5211

Surface and Volume Properties
Accessible surface: 408.94	Positive charged surface: 206.025	Negative charged surface: 202.916	Volume: 196.625
Hydrophobic surface: 234.671	Hydrophilic surface: 174.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02178522
MDPI-ZINC03845228