MMsINC Database Search


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MMsINC code: MMs01555823

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C21H18O6/c1-13-3-6-16-15(11-21(24)27-18(16)9-13)12-26-20(23)8-5-14-4-7-17(22)19(10-14)25-2/h3-11,22H,12H2,1-2H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.932 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -5.62483	SlogP: 3.26822	Reactive groups: 0

Topological Properties
Globularity: 0.00388017	Sterimol/B1: 2.43855	Sterimol/B2: 2.51521	Sterimol/B3: 3.14275
Sterimol/B4: 6.87773	Sterimol/L: 20.6282

Surface and Volume Properties
Accessible surface: 650.742	Positive charged surface: 382.085	Negative charged surface: 268.656	Volume: 337.375
Hydrophobic surface: 486.262	Hydrophilic surface: 164.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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.