MMsINC Database Search


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MMsINC code: MMs02690309

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O1c2cc(OC)c(cc2CC(O)C1(C)C)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H22O4/c1-20(2)19(22)11-14-10-15(18(23-3)12-17(14)24-20)16(21)9-13-7-5-4-6-8-13/h4-8,10,12,19,22H,9,11H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.459 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.25567	SlogP: 3.19494	Reactive groups: 0

Topological Properties
Globularity: 0.074962	Sterimol/B1: 2.0577	Sterimol/B2: 3.52361	Sterimol/B3: 5.49946
Sterimol/B4: 6.96442	Sterimol/L: 17.3791

Surface and Volume Properties
Accessible surface: 582.947	Positive charged surface: 400.956	Negative charged surface: 181.991	Volume: 322.625
Hydrophobic surface: 476.311	Hydrophilic surface: 106.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.