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MMsINC code: MMs03507203

Type: Ionized
Formula: C₂₃H₂₁O₃-

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)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2261 kcal/mol

Physical Properties
Molecular Weight: 345.418 g/mol	logS: -6.20253	SlogP: 4.0593	Reactive groups: 0

Topological Properties
Globularity: 0.275151	Sterimol/B1: 2.87797	Sterimol/B2: 5.30353	Sterimol/B3: 5.35316
Sterimol/B4: 8.12489	Sterimol/L: 11.6049

Surface and Volume Properties
Accessible surface: 587.746	Positive charged surface: 345.447	Negative charged surface: 242.299	Volume: 349.875
Hydrophobic surface: 448.506	Hydrophilic surface: 139.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03507202
PUBCHEM-ZINC06037178