MMsINC Database Search


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MMsINC code: MMs02499497

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

O(C)c1cc(cc(C(=O)\C=C/c2cc(OC)c(OC)cc2)c1O)CC=C

InChI:

InChI=1/C21H22O5/c1-5-6-15-11-16(21(23)20(13-15)26-4)17(22)9-7-14-8-10-18(24-2)19(12-14)25-3/h5,7-13,23H,1,6H2,2-4H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.307 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -5.22431	SlogP: 4.04257	Reactive groups: 1

Topological Properties
Globularity: 0.0711441	Sterimol/B1: 2.48704	Sterimol/B2: 5.32125	Sterimol/B3: 5.65831
Sterimol/B4: 5.67992	Sterimol/L: 17.9848

Surface and Volume Properties
Accessible surface: 629.998	Positive charged surface: 457.649	Negative charged surface: 172.349	Volume: 347.375
Hydrophobic surface: 516.635	Hydrophilic surface: 113.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.