MMsINC Database Search


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MMsINC code: MMs00445722

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1c2c(C(=O)CC1c1ccccc1)c(O)cc(O)c2

InChI:

InChI=1/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.583 kcal/mol

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

Topological Properties
Globularity: 0.0655356	Sterimol/B1: 3.08883	Sterimol/B2: 3.39043	Sterimol/B3: 3.69369
Sterimol/B4: 5.38265	Sterimol/L: 14.1273

Surface and Volume Properties
Accessible surface: 461.967	Positive charged surface: 268.732	Negative charged surface: 193.235	Volume: 235.375
Hydrophobic surface: 329.513	Hydrophilic surface: 132.454

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.