MMsINC Database Search


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MMsINC code: MMs03418897

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O1c2c(C(=O)CC1c1ccc(OC)c(OC)c1CC=C(C)C)c(O)cc(O)c2

InChI:

InChI=1/C22H24O6/c1-12(2)5-6-15-14(7-8-18(26-3)22(15)27-4)19-11-17(25)21-16(24)9-13(23)10-20(21)28-19/h5,7-10,19,23-24H,6,11H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.742 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -4.73465	SlogP: 4.42567	Reactive groups: 0

Topological Properties
Globularity: 0.134631	Sterimol/B1: 2.70971	Sterimol/B2: 3.6795	Sterimol/B3: 5.01859
Sterimol/B4: 9.64903	Sterimol/L: 15.3507

Surface and Volume Properties
Accessible surface: 631.891	Positive charged surface: 442.272	Negative charged surface: 189.619	Volume: 365.75
Hydrophobic surface: 480.232	Hydrophilic surface: 151.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.