MMsINC Database Search


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MMsINC code: MMs00646290

Type: Neutral
Formula: C₂₃H₂₂O₇

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C(OCC)=O

InChI:

InChI=1/C23H22O7/c1-3-13-10-15-18(12-16(13)24)30-22(23(26)27-4-2)20(21(15)25)14-6-7-17-19(11-14)29-9-5-8-28-17/h6-7,10-12,24H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.905 kcal/mol

Physical Properties
Molecular Weight: 410.422 g/mol	logS: -6.05857	SlogP: 3.66537	Reactive groups: 1

Topological Properties
Globularity: 0.0639931	Sterimol/B1: 2.65839	Sterimol/B2: 3.10123	Sterimol/B3: 5.25067
Sterimol/B4: 10.0299	Sterimol/L: 17.6045

Surface and Volume Properties
Accessible surface: 682.766	Positive charged surface: 482.37	Negative charged surface: 200.395	Volume: 376.625
Hydrophobic surface: 523.192	Hydrophilic surface: 159.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.