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MMsINC code: MMs01783058

Type: Ionized
Formula: C₂₃H₂₁O₅-

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)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7934 kcal/mol

Physical Properties
Molecular Weight: 377.416 g/mol	logS: -5.61569	SlogP: 3.30982	Reactive groups: 0

Topological Properties
Globularity: 0.0192772	Sterimol/B1: 2.085	Sterimol/B2: 2.56856	Sterimol/B3: 4.29348
Sterimol/B4: 6.63798	Sterimol/L: 22.1912

Surface and Volume Properties
Accessible surface: 673.038	Positive charged surface: 385.023	Negative charged surface: 288.015	Volume: 368.375
Hydrophobic surface: 515.404	Hydrophilic surface: 157.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01783057
IBS-ZINC02094175