MMsINC Database Search


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MMsINC code: MMs02787175

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)c1cc(O)ccc1O

InChI:

InChI=1/C16H12O5/c17-9-5-6-13(18)12(7-9)14(19)8-15-10-3-1-2-4-11(10)16(20)21-15/h1-7,15,17-18H,8H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9399 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.14628	SlogP: 2.6778	Reactive groups: 0

Topological Properties
Globularity: 0.0558033	Sterimol/B1: 2.55277	Sterimol/B2: 3.1847	Sterimol/B3: 4.22907
Sterimol/B4: 6.08224	Sterimol/L: 14.8947

Surface and Volume Properties
Accessible surface: 501.432	Positive charged surface: 280.132	Negative charged surface: 221.3	Volume: 252.625
Hydrophobic surface: 315.699	Hydrophilic surface: 185.733

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.