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MMsINC code: MMs01783057

Type: Neutral
Formula: C₂₃H₂₂O₅

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C23H22O5/c1-15-18-10-12-20(27-14-6-9-17-7-4-3-5-8-17)16(2)22(18)28-23(26)19(15)11-13-21(24)25/h3-10,12H,11,13-14H2,1-2H3,(H,24,25)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4815 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -5.35524	SlogP: 4.64452	Reactive groups: 0

Topological Properties
Globularity: 0.026603	Sterimol/B1: 2.18101	Sterimol/B2: 2.39032	Sterimol/B3: 4.67616
Sterimol/B4: 6.59842	Sterimol/L: 22.5351

Surface and Volume Properties
Accessible surface: 672.556	Positive charged surface: 386.577	Negative charged surface: 285.979	Volume: 366
Hydrophobic surface: 509.324	Hydrophilic surface: 163.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01783058
IBS-ZINC02094175