MMsINC Database Search


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MMsINC code: MMs02238829

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)=76.8369 kcal/mol

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

Topological Properties
Globularity: 0.0888559	Sterimol/B1: 2.93473	Sterimol/B2: 2.93821	Sterimol/B3: 4.62641
Sterimol/B4: 7.38919	Sterimol/L: 17.0869

Surface and Volume Properties
Accessible surface: 589.657	Positive charged surface: 405.365	Negative charged surface: 184.293	Volume: 319
Hydrophobic surface: 522.857	Hydrophilic surface: 66.8

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.