MMsINC Database Search


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MMsINC code: MMs02388744

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O(C)c1cc(ccc1O)\C=C\1/CCC\C(=C\c2cc(OC)c(O)cc2)\C/1=O

InChI:

InChI=1/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.969 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -4.29327	SlogP: 4.335	Reactive groups: 1

Topological Properties
Globularity: 0.0515114	Sterimol/B1: 2.3823	Sterimol/B2: 3.25298	Sterimol/B3: 4.8575
Sterimol/B4: 7.28825	Sterimol/L: 17.98

Surface and Volume Properties
Accessible surface: 635.658	Positive charged surface: 439.593	Negative charged surface: 196.065	Volume: 353.25
Hydrophobic surface: 484.842	Hydrophilic surface: 150.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.