MMsINC Database Search


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MMsINC code: MMs02378437

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(C(=O)CC1c1ccc(OC)cc1)c(O)cc(OC)c2

InChI:

InChI=1/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4439 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.27764	SlogP: 3.2114	Reactive groups: 0

Topological Properties
Globularity: 0.0422215	Sterimol/B1: 2.59026	Sterimol/B2: 2.93639	Sterimol/B3: 3.89688
Sterimol/B4: 6.51275	Sterimol/L: 16.9691

Surface and Volume Properties
Accessible surface: 539.843	Positive charged surface: 376.285	Negative charged surface: 163.558	Volume: 276.5
Hydrophobic surface: 436.114	Hydrophilic surface: 103.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.