MMsINC Database Search


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MMsINC code: MMs02157945

Type: Neutral
Formula: C₁₇H₂₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)C=C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C17H22O7/c1-6-23-16(18)12(17(19)24-7-2)8-11-9-13(20-3)15(22-5)14(10-11)21-4/h8-10H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.62 kcal/mol

Physical Properties
Molecular Weight: 338.356 g/mol	logS: -3.49575	SlogP: 2.222	Reactive groups: 0

Topological Properties
Globularity: 0.0957136	Sterimol/B1: 3.23534	Sterimol/B2: 3.83027	Sterimol/B3: 4.52929
Sterimol/B4: 6.65406	Sterimol/L: 16.5031

Surface and Volume Properties
Accessible surface: 609.798	Positive charged surface: 484.287	Negative charged surface: 125.511	Volume: 323.75
Hydrophobic surface: 489.399	Hydrophilic surface: 120.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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.