MMsINC Database Search


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MMsINC code: MMs02405486

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1C(C(O)C(O)(c2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C16H14O4/c17-14-13(11-7-3-1-4-8-11)20-15(18)16(14,19)12-9-5-2-6-10-12/h1-10,13-14,17,19H/t13-,14+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.299 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.27827	SlogP: 1.9402	Reactive groups: 0

Topological Properties
Globularity: 0.110159	Sterimol/B1: 2.73808	Sterimol/B2: 3.24682	Sterimol/B3: 4.77672
Sterimol/B4: 5.6486	Sterimol/L: 13.4782

Surface and Volume Properties
Accessible surface: 462.575	Positive charged surface: 252.667	Negative charged surface: 209.907	Volume: 250.875
Hydrophobic surface: 354.699	Hydrophilic surface: 107.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.