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MMsINC code: MMs01225769

Type: Tautomer
Formula: C₁₅H₁₂O₃

SMILES:

O(c1cc(ccc1)\C=C\C(O)=O)c1ccccc1

InChI:

InChI=1/C15H12O3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-11H,(H,16,17)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2894 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.64281	SlogP: 3.5767	Reactive groups: 0

Topological Properties
Globularity: 0.0781159	Sterimol/B1: 2.861	Sterimol/B2: 3.01537	Sterimol/B3: 4.56427
Sterimol/B4: 6.11691	Sterimol/L: 15.6197

Surface and Volume Properties
Accessible surface: 476.428	Positive charged surface: 247.222	Negative charged surface: 229.206	Volume: 234.375
Hydrophobic surface: 373.95	Hydrophilic surface: 102.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01225768
ENAMINE-ZINC00153702