MMsINC Database Search


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MMsINC code: MMs00064891

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H14O3/c1-12(17)19-16(14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6066 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.87322	SlogP: 3.2692	Reactive groups: 0

Topological Properties
Globularity: 0.193442	Sterimol/B1: 2.15947	Sterimol/B2: 3.37582	Sterimol/B3: 4.14798
Sterimol/B4: 8.51022	Sterimol/L: 13.2625

Surface and Volume Properties
Accessible surface: 488.057	Positive charged surface: 259.703	Negative charged surface: 228.354	Volume: 251.625
Hydrophobic surface: 420.677	Hydrophilic surface: 67.38

Pharmacophoric Properties
Hydrogen bond donors: 0	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.