MMsINC Database Search


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MMsINC code: MMs03787105

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1c2c(cc(O)cc2)C(=O)CC1c1ccc(O)cc1

InChI:

InChI=1/C15H12O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-7,15-17H,8H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8522 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -2.81493	SlogP: 2.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0602526	Sterimol/B1: 2.26447	Sterimol/B2: 3.91908	Sterimol/B3: 4.25411
Sterimol/B4: 4.85469	Sterimol/L: 15.2716

Surface and Volume Properties
Accessible surface: 469.153	Positive charged surface: 270.472	Negative charged surface: 198.681	Volume: 235.375
Hydrophobic surface: 320.894	Hydrophilic surface: 148.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.