MMsINC Database Search


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MMsINC code: MMs02435655

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O=C1C(CCCC1C(O)c1ccccc1)C(O)c1ccccc1

InChI:

InChI=1/C20H22O3/c21-18(14-8-3-1-4-9-14)16-12-7-13-17(20(16)23)19(22)15-10-5-2-6-11-15/h1-6,8-11,16-19,21-22H,7,12-13H2/t16-,17-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1639 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -3.63317	SlogP: 3.63	Reactive groups: 0

Topological Properties
Globularity: 0.100691	Sterimol/B1: 3.35932	Sterimol/B2: 3.68048	Sterimol/B3: 4.59813
Sterimol/B4: 5.10277	Sterimol/L: 16.4054

Surface and Volume Properties
Accessible surface: 543.014	Positive charged surface: 309.786	Negative charged surface: 233.229	Volume: 311.875
Hydrophobic surface: 447.567	Hydrophilic surface: 95.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.