MMsINC Database Search


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MMsINC code: MMs02553404

Type: Neutral
Formula: C₂₁H₂₂O₆

SMILES:

O1CC(C(=O)c2c1cc(O)cc2O)c1cc(CC=C(C)C)c(OC)c(O)c1

InChI:

InChI=1/C21H22O6/c1-11(2)4-5-12-6-13(7-17(24)21(12)26-3)15-10-27-18-9-14(22)8-16(23)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.777 kcal/mol

Physical Properties
Molecular Weight: 370.401 g/mol	logS: -4.37643	SlogP: 3.67957	Reactive groups: 0

Topological Properties
Globularity: 0.12253	Sterimol/B1: 3.44702	Sterimol/B2: 3.44808	Sterimol/B3: 5.03827
Sterimol/B4: 7.48182	Sterimol/L: 16.6458

Surface and Volume Properties
Accessible surface: 619.294	Positive charged surface: 431.555	Negative charged surface: 187.739	Volume: 346.875
Hydrophobic surface: 426.948	Hydrophilic surface: 192.346

Pharmacophoric Properties
Hydrogen bond donors: 3	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.