MMsINC Database Search


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MMsINC code: MMs02618488

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(c(O)c(OC)c(OC)c2)C(=O)C=C1c1ccc(O)cc1

InChI:

InChI=1/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.387 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -3.92535	SlogP: 2.7312	Reactive groups: 1

Topological Properties
Globularity: 0.0140468	Sterimol/B1: 2.19533	Sterimol/B2: 2.35681	Sterimol/B3: 2.9502
Sterimol/B4: 8.40097	Sterimol/L: 16.7263

Surface and Volume Properties
Accessible surface: 538.68	Positive charged surface: 366.389	Negative charged surface: 172.29	Volume: 280.875
Hydrophobic surface: 399.987	Hydrophilic surface: 138.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.