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MMsINC code: MMs02865358

Type: Ionized
Formula: C₂₄H₂₃O₄-

SMILES:

O(CC(=O)[O-])c1cc(C)c(Cc2cc(Cc3ccccc3)c(O)cc2)c(c1)C

InChI:

InChI=1/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4744 kcal/mol

Physical Properties
Molecular Weight: 375.444 g/mol	logS: -6.19675	SlogP: 3.31928	Reactive groups: 0

Topological Properties
Globularity: 0.187997	Sterimol/B1: 2.40756	Sterimol/B2: 3.92065	Sterimol/B3: 7.18391
Sterimol/B4: 7.95384	Sterimol/L: 15.7887

Surface and Volume Properties
Accessible surface: 652.752	Positive charged surface: 365.404	Negative charged surface: 287.348	Volume: 377.625
Hydrophobic surface: 516.61	Hydrophilic surface: 136.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02865357
PUBCHEM-ZINC02047364