MMsINC Database Search


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MMsINC code: MMs03091128

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1C(Cc2c(C1=O)c(O)ccc2)c1cc(O)c(OC)cc1

InChI:

InChI=1/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6461 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.04486	SlogP: 2.65607	Reactive groups: 0

Topological Properties
Globularity: 0.0762783	Sterimol/B1: 2.47566	Sterimol/B2: 3.2955	Sterimol/B3: 4.43103
Sterimol/B4: 4.86521	Sterimol/L: 16.1807

Surface and Volume Properties
Accessible surface: 499.701	Positive charged surface: 323.474	Negative charged surface: 176.227	Volume: 259.125
Hydrophobic surface: 348.869	Hydrophilic surface: 150.832

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.