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MMsINC code: MMs03230888

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccc(cc1)\C=C(/C(O)=O)\c1ccccc1

InChI:

InChI=1/C15H12O3/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-10,16H,(H,17,18)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8682 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.27564	SlogP: 3.0174	Reactive groups: 0

Topological Properties
Globularity: 0.163561	Sterimol/B1: 2.55372	Sterimol/B2: 3.41012	Sterimol/B3: 3.79404
Sterimol/B4: 7.95006	Sterimol/L: 12.2854

Surface and Volume Properties
Accessible surface: 446.085	Positive charged surface: 261.589	Negative charged surface: 184.496	Volume: 229.875
Hydrophobic surface: 303.232	Hydrophilic surface: 142.853

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

MMs03230889
PUBCHEM-ZINC05278305