MMsINC Database Search


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MMsINC code: MMs03462980

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1C2C(c3cc(O)c(OCC(C)C)cc13)COc1cc(OC)ccc12

InChI:

InChI=1/C20H22O5/c1-11(2)9-23-19-8-18-14(7-16(19)21)15-10-24-17-6-12(22-3)4-5-13(17)20(15)25-18/h4-8,11,15,20-21H,9-10H2,1-3H3/t15-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.431 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -3.93037	SlogP: 4.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0255289	Sterimol/B1: 2.43895	Sterimol/B2: 3.86222	Sterimol/B3: 4.28681
Sterimol/B4: 5.23149	Sterimol/L: 19.1922

Surface and Volume Properties
Accessible surface: 605.916	Positive charged surface: 441.128	Negative charged surface: 164.788	Volume: 326.125
Hydrophobic surface: 485.01	Hydrophilic surface: 120.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.