MMsINC Database Search


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MMsINC code: MMs00534637

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(ccc(O)c2)C(CC1=O)c1ccccc1

InChI:

InChI=1/C15H12O3/c16-11-6-7-12-13(10-4-2-1-3-5-10)9-15(17)18-14(12)8-11/h1-8,13,16H,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7444 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.48908	SlogP: 2.8332	Reactive groups: 0

Topological Properties
Globularity: 0.160809	Sterimol/B1: 3.25332	Sterimol/B2: 3.40565	Sterimol/B3: 4.13793
Sterimol/B4: 6.92313	Sterimol/L: 12.1299

Surface and Volume Properties
Accessible surface: 434.01	Positive charged surface: 240.134	Negative charged surface: 193.876	Volume: 225.875
Hydrophobic surface: 319.124	Hydrophilic surface: 114.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.