MMsINC Database Search


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MMsINC code: MMs02277249

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(C)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C14H12O3/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(15)16/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.175 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.83104	SlogP: 3.0604	Reactive groups: 0

Topological Properties
Globularity: 0.23503	Sterimol/B1: 2.20371	Sterimol/B2: 2.33685	Sterimol/B3: 5.34178
Sterimol/B4: 6.72786	Sterimol/L: 11.9964

Surface and Volume Properties
Accessible surface: 432.104	Positive charged surface: 277.005	Negative charged surface: 153.511	Volume: 219.375
Hydrophobic surface: 360.31	Hydrophilic surface: 71.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02277250
NCID-ZINC01632815