MMsINC Database Search


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MMsINC code: MMs00052764

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1cc(ccc1)C=O)C

InChI:

InChI=1/C15H12O3/c1-18-15(17)13-7-5-12(6-8-13)14-4-2-3-11(9-14)10-16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1781 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.1991	SlogP: 2.9527	Reactive groups: 1

Topological Properties
Globularity: 0.00360771	Sterimol/B1: 2.37515	Sterimol/B2: 2.37524	Sterimol/B3: 3.7293
Sterimol/B4: 4.79699	Sterimol/L: 15.6306

Surface and Volume Properties
Accessible surface: 463.178	Positive charged surface: 268.226	Negative charged surface: 183.587	Volume: 235.875
Hydrophobic surface: 360.674	Hydrophilic surface: 102.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.