MMsINC Database Search


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MMsINC code: MMs01085051

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O(C)c1cc2cc(O)c(cc2cc1)C(=O)C

InChI:

InChI=1/C13H12O3/c1-8(14)12-6-9-3-4-11(16-2)5-10(9)7-13(12)15/h3-7,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9034 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.26346	SlogP: 2.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0129029	Sterimol/B1: 2.27992	Sterimol/B2: 2.35304	Sterimol/B3: 2.43418
Sterimol/B4: 6.1102	Sterimol/L: 14.1391

Surface and Volume Properties
Accessible surface: 426.565	Positive charged surface: 265.208	Negative charged surface: 150.285	Volume: 208.5
Hydrophobic surface: 338.772	Hydrophilic surface: 87.793

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