MMsINC Database Search


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MMsINC code: MMs00966889

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O(C)c1cc(ccc1)C1CC(=CC(=O)C1C(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H24O5/c1-4-28-23(25)22-20(16-6-5-7-19(12-16)27-3)13-17(14-21(22)24)15-8-10-18(26-2)11-9-15/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.308 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -4.84596	SlogP: 4.0231	Reactive groups: 1

Topological Properties
Globularity: 0.117175	Sterimol/B1: 1.97407	Sterimol/B2: 2.78259	Sterimol/B3: 5.5173
Sterimol/B4: 9.95088	Sterimol/L: 18.8856

Surface and Volume Properties
Accessible surface: 671.517	Positive charged surface: 465.464	Negative charged surface: 206.053	Volume: 370.25
Hydrophobic surface: 574.97	Hydrophilic surface: 96.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.