MMsINC Database Search


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MMsINC code: MMs01079003

Type: Neutral
Formula: C₂₂H₁₈O₆

SMILES:

O1c2c(cccc2)C(O)=C(C(CCC)C=2C(Oc3c(cccc3)C=2O)=O)C1=O

InChI:

InChI=1/C22H18O6/c1-2-7-14(17-19(23)12-8-3-5-10-15(12)27-21(17)25)18-20(24)13-9-4-6-11-16(13)28-22(18)26/h3-6,8-11,14,23-24H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.604 kcal/mol

Physical Properties
Molecular Weight: 378.38 g/mol	logS: -6.74638	SlogP: 4.1793	Reactive groups: 0

Topological Properties
Globularity: 0.147895	Sterimol/B1: 2.23878	Sterimol/B2: 4.0168	Sterimol/B3: 4.6675
Sterimol/B4: 9.24948	Sterimol/L: 15.6713

Surface and Volume Properties
Accessible surface: 590.479	Positive charged surface: 345.759	Negative charged surface: 244.719	Volume: 339
Hydrophobic surface: 443.837	Hydrophilic surface: 146.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.