MMsINC Database Search


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MMsINC code: MMs00967341

Type: Neutral
Formula: C₂₃H₂₄O₄

SMILES:

O(C)c1ccc(cc1)C1CC(=CC(=O)C1C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C23H24O4/c1-4-27-23(25)22-20(17-9-11-19(26-3)12-10-17)13-18(14-21(22)24)16-7-5-15(2)6-8-16/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7924 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -5.2695	SlogP: 4.32292	Reactive groups: 1

Topological Properties
Globularity: 0.120277	Sterimol/B1: 2.52019	Sterimol/B2: 2.65692	Sterimol/B3: 5.3929
Sterimol/B4: 7.32387	Sterimol/L: 17.0493

Surface and Volume Properties
Accessible surface: 629.127	Positive charged surface: 403.441	Negative charged surface: 225.686	Volume: 366
Hydrophobic surface: 534.075	Hydrophilic surface: 95.052

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.