MMsINC Database Search


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MMsINC code: MMs02657314

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

o1cccc1\C=C(/C(OC)=O)\c1ccccc1

InChI:

InChI=1/C14H12O3/c1-16-14(15)13(10-12-8-5-9-17-12)11-6-3-2-4-7-11/h2-10H,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3081 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.80149	SlogP: 2.9932	Reactive groups: 0

Topological Properties
Globularity: 0.102554	Sterimol/B1: 3.2275	Sterimol/B2: 3.54362	Sterimol/B3: 3.9904
Sterimol/B4: 6.62715	Sterimol/L: 12.9855

Surface and Volume Properties
Accessible surface: 444.929	Positive charged surface: 277.297	Negative charged surface: 167.632	Volume: 223.625
Hydrophobic surface: 408.656	Hydrophilic surface: 36.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.