MMsINC Database Search


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MMsINC code: MMs02417654

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(O)(O)C1(OC)c1ccccc1

InChI:

InChI=1/C17H16O6/c1-21-12-8-9-13-14(10-12)23-17(22-2,16(19,20)15(13)18)11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.936 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.55677	SlogP: 1.7621	Reactive groups: 0

Topological Properties
Globularity: 0.128249	Sterimol/B1: 2.42488	Sterimol/B2: 3.78253	Sterimol/B3: 5.11351
Sterimol/B4: 6.28567	Sterimol/L: 15.463

Surface and Volume Properties
Accessible surface: 525.578	Positive charged surface: 353.649	Negative charged surface: 171.929	Volume: 284.5
Hydrophobic surface: 412.86	Hydrophilic surface: 112.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.