MMsINC Database Search


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MMsINC code: MMs00601370

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

o1cc(c2cc(O)ccc12)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H12O3/c1-10-2-4-11(5-3-10)16(18)14-9-19-15-7-6-12(17)8-13(14)15/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7193 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -5.01499	SlogP: 3.67782	Reactive groups: 0

Topological Properties
Globularity: 0.0168604	Sterimol/B1: 2.50284	Sterimol/B2: 2.6401	Sterimol/B3: 3.69353
Sterimol/B4: 4.31196	Sterimol/L: 15.4128

Surface and Volume Properties
Accessible surface: 471.161	Positive charged surface: 245.237	Negative charged surface: 220.065	Volume: 241
Hydrophobic surface: 375.575	Hydrophilic surface: 95.586

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