MMsINC Database Search


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MMsINC code: MMs01781821

Type: Neutral
Formula: C₂₂H₁₈O₆

SMILES:

o1c2c(cc(cc2)C2=COc3c(ccc(OCC)c3)C2=O)cc1C(OCC)=O

InChI:

InChI=1/C22H18O6/c1-3-25-15-6-7-16-19(11-15)27-12-17(21(16)23)13-5-8-18-14(9-13)10-20(28-18)22(24)26-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5701 kcal/mol

Physical Properties
Molecular Weight: 378.38 g/mol	logS: -6.94406	SlogP: 4.6244	Reactive groups: 1

Topological Properties
Globularity: 0.0139767	Sterimol/B1: 2.73782	Sterimol/B2: 3.35212	Sterimol/B3: 3.45163
Sterimol/B4: 4.39012	Sterimol/L: 24.0852

Surface and Volume Properties
Accessible surface: 668.066	Positive charged surface: 402.798	Negative charged surface: 259.456	Volume: 352
Hydrophobic surface: 527.331	Hydrophilic surface: 140.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.