MMsINC Database Search


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MMsINC code: MMs00604442

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O(C(=O)c1ccc(OC)cc1)c1ccc(cc1)C=O

InChI:

InChI=1/C15H12O4/c1-18-13-8-4-12(5-9-13)15(17)19-14-6-2-11(10-16)3-7-14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.717 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.55543	SlogP: 2.7269	Reactive groups: 1

Topological Properties
Globularity: 0.041387	Sterimol/B1: 2.38841	Sterimol/B2: 3.07842	Sterimol/B3: 3.35228
Sterimol/B4: 4.79065	Sterimol/L: 17.3854

Surface and Volume Properties
Accessible surface: 488.334	Positive charged surface: 298.173	Negative charged surface: 190.161	Volume: 242.375
Hydrophobic surface: 385.191	Hydrophilic surface: 103.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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.