MMsINC Database Search


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MMsINC code: MMs01746353

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O(C)c1c(cc(cc1OC)C=O)-c1cc(cc(OC)c1O)C=O

InChI:

InChI=1/C17H16O6/c1-21-14-6-10(8-18)4-12(16(14)20)13-5-11(9-19)7-15(22-2)17(13)23-3/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.596 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -3.61267	SlogP: 2.71	Reactive groups: 1

Topological Properties
Globularity: 0.147472	Sterimol/B1: 2.21332	Sterimol/B2: 3.26135	Sterimol/B3: 5.65912
Sterimol/B4: 6.51757	Sterimol/L: 13.9977

Surface and Volume Properties
Accessible surface: 546.579	Positive charged surface: 413.461	Negative charged surface: 132.267	Volume: 290.625
Hydrophobic surface: 371.419	Hydrophilic surface: 175.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.