MMsINC Database Search


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MMsINC code: MMs02596456

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

O(C(C(OCc1ccccc1)=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20O3/c1-17(22(23)24-16-18-8-4-2-5-9-18)25-21-14-12-20(13-15-21)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.81 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -6.36492	SlogP: 5.1307	Reactive groups: 0

Topological Properties
Globularity: 0.038591	Sterimol/B1: 1.969	Sterimol/B2: 3.93366	Sterimol/B3: 5.27329
Sterimol/B4: 5.74155	Sterimol/L: 20.4613

Surface and Volume Properties
Accessible surface: 637.223	Positive charged surface: 344.485	Negative charged surface: 280.807	Volume: 335.5
Hydrophobic surface: 569.87	Hydrophilic surface: 67.353

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

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: no related molecules available.