MMsINC Database Search


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MMsINC code: MMs02290290

Type: Neutral
Formula: C₂₂H₂₆O₅

SMILES:

O1c2c3C(=CC(Oc3c(C(=O)C(CC)C)c(O)c2CC=C(C)C)=O)C1CC

InChI:

InChI=1/C22H26O5/c1-6-12(5)19(24)18-20(25)13(9-8-11(3)4)21-17-14(15(7-2)26-21)10-16(23)27-22(17)18/h8,10,12,15,25H,6-7,9H2,1-5H3/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.74 kcal/mol

Physical Properties
Molecular Weight: 370.445 g/mol	logS: -6.19683	SlogP: 4.60307	Reactive groups: 0

Topological Properties
Globularity: 0.0696343	Sterimol/B1: 3.16474	Sterimol/B2: 3.77892	Sterimol/B3: 4.04255
Sterimol/B4: 8.09523	Sterimol/L: 15.53

Surface and Volume Properties
Accessible surface: 623.396	Positive charged surface: 400.718	Negative charged surface: 222.677	Volume: 363.625
Hydrophobic surface: 437.608	Hydrophilic surface: 185.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.