MMsINC Database Search


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MMsINC code: MMs02238830

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O1C(CCCC1CCc1ccc(O)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5467 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -3.9748	SlogP: 4.73927	Reactive groups: 0

Topological Properties
Globularity: 0.0657781	Sterimol/B1: 2.18303	Sterimol/B2: 3.06554	Sterimol/B3: 4.02737
Sterimol/B4: 9.36474	Sterimol/L: 16.6807

Surface and Volume Properties
Accessible surface: 604.971	Positive charged surface: 424.802	Negative charged surface: 180.169	Volume: 324.5
Hydrophobic surface: 541.617	Hydrophilic surface: 63.354

Pharmacophoric Properties
Hydrogen bond donors: 1	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.