MMsINC Database Search


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MMsINC code: MMs00854386

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)CC1c1ccc(O)cc1

InChI:

InChI=1/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1007 kcal/mol

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

Topological Properties
Globularity: 0.0615548	Sterimol/B1: 2.26716	Sterimol/B2: 4.15763	Sterimol/B3: 4.26398
Sterimol/B4: 4.87316	Sterimol/L: 14.6678

Surface and Volume Properties
Accessible surface: 467.562	Positive charged surface: 269.744	Negative charged surface: 197.819	Volume: 233.125
Hydrophobic surface: 320.005	Hydrophilic surface: 147.557

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.