MMsINC Database Search


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MMsINC code: MMs00967258

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O(C)c1cc(ccc1OC)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C23H24O5/c1-4-28-23(25)22-18(15-8-6-5-7-9-15)12-17(13-19(22)24)16-10-11-20(26-2)21(14-16)27-3/h5-11,13-14,18,22H,4,12H2,1-3H3/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.257 kcal/mol

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

Topological Properties
Globularity: 0.100284	Sterimol/B1: 2.06119	Sterimol/B2: 3.78197	Sterimol/B3: 5.14252
Sterimol/B4: 9.7496	Sterimol/L: 16.5243

Surface and Volume Properties
Accessible surface: 670.626	Positive charged surface: 469.34	Negative charged surface: 201.286	Volume: 370.5
Hydrophobic surface: 577.33	Hydrophilic surface: 93.296

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.