MMsINC Database Search


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MMsINC code: MMs01878808

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCC(OC)=O)c2

InChI:

InChI=1/C16H12O6/c1-20-14(18)8-21-9-6-11(17)15-13(7-9)22-12-5-3-2-4-10(12)16(15)19/h2-7,17H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6313 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -4.10324	SlogP: 2.2807	Reactive groups: 1

Topological Properties
Globularity: 0.0084255	Sterimol/B1: 2.30606	Sterimol/B2: 2.61244	Sterimol/B3: 3.86406
Sterimol/B4: 5.45669	Sterimol/L: 18.1627

Surface and Volume Properties
Accessible surface: 519.231	Positive charged surface: 332.265	Negative charged surface: 186.966	Volume: 263
Hydrophobic surface: 390.172	Hydrophilic surface: 129.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.