MMsINC Database Search


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MMsINC code: MMs02028632

Type: Ionized
Formula: C₂₃H₂₃O₅-

SMILES:

O1c2c(cc(CCCCCC)c(OCC(=O)[O-])c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C23H24O5/c1-2-3-4-6-11-17-12-19-18(16-9-7-5-8-10-16)13-23(26)28-21(19)14-20(17)27-15-22(24)25/h5,7-10,12-14H,2-4,6,11,15H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9499 kcal/mol

Physical Properties
Molecular Weight: 379.432 g/mol	logS: -7.59173	SlogP: 3.10606	Reactive groups: 0

Topological Properties
Globularity: 0.070742	Sterimol/B1: 2.46562	Sterimol/B2: 3.83046	Sterimol/B3: 4.5087
Sterimol/B4: 9.97347	Sterimol/L: 16.0072

Surface and Volume Properties
Accessible surface: 683.872	Positive charged surface: 417.646	Negative charged surface: 266.226	Volume: 371.5
Hydrophobic surface: 502.979	Hydrophilic surface: 180.893

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:

MMs02028631
IFLAB-ZINC04247454