MMsINC Database Search


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MMsINC code: MMs02189524

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H18O6/c1-20-11-8-14(22-3)16(15(9-11)23-4)17(19)10-5-6-12(18)13(7-10)21-2/h5-9,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.592 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.29726	SlogP: 2.6576	Reactive groups: 0

Topological Properties
Globularity: 0.138586	Sterimol/B1: 4.17142	Sterimol/B2: 4.59675	Sterimol/B3: 4.80878
Sterimol/B4: 7.05689	Sterimol/L: 16.0715

Surface and Volume Properties
Accessible surface: 570.411	Positive charged surface: 440.549	Negative charged surface: 129.862	Volume: 297
Hydrophobic surface: 462.695	Hydrophilic surface: 107.716

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.