MMsINC Database Search


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MMsINC code: MMs02380582

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1CC(Cc2cc(OC)c(OC)cc2)C(Cc2ccccc2)C1=O

InChI:

InChI=1/C20H22O4/c1-22-18-9-8-15(12-19(18)23-2)10-16-13-24-20(21)17(16)11-14-6-4-3-5-7-14/h3-9,12,16-17H,10-11,13H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.59 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -3.73986	SlogP: 3.27814	Reactive groups: 0

Topological Properties
Globularity: 0.0470172	Sterimol/B1: 2.47597	Sterimol/B2: 2.98917	Sterimol/B3: 4.34044
Sterimol/B4: 7.09678	Sterimol/L: 18.2728

Surface and Volume Properties
Accessible surface: 591.23	Positive charged surface: 410.948	Negative charged surface: 180.282	Volume: 321.375
Hydrophobic surface: 520.884	Hydrophilic surface: 70.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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.