MMsINC Database Search


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MMsINC code: MMs02313507

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)c1cccc(OC)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.08 kcal/mol

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

Topological Properties
Globularity: 0.110045	Sterimol/B1: 4.00009	Sterimol/B2: 4.62508	Sterimol/B3: 5.23023
Sterimol/B4: 6.6342	Sterimol/L: 16.6014

Surface and Volume Properties
Accessible surface: 568.074	Positive charged surface: 446.58	Negative charged surface: 121.494	Volume: 296.5
Hydrophobic surface: 476.746	Hydrophilic surface: 91.328

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.