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MMsINC code: MMs03507202

Type: Neutral
Formula: C₂₃H₂₂O₃

SMILES:

Oc1c(cc(cc1C(O)=O)C(C)c1ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C23H22O3/c1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18/h3-16,24H,1-2H3,(H,25,26)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.294 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -5.94208	SlogP: 5.394	Reactive groups: 0

Topological Properties
Globularity: 0.255418	Sterimol/B1: 2.22745	Sterimol/B2: 5.39194	Sterimol/B3: 6.31108
Sterimol/B4: 6.38659	Sterimol/L: 12.8187

Surface and Volume Properties
Accessible surface: 604.103	Positive charged surface: 366.028	Negative charged surface: 238.075	Volume: 350.25
Hydrophobic surface: 446.202	Hydrophilic surface: 157.901

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03507203
PUBCHEM-ZINC06037178