MMsINC Database Search


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MMsINC code: MMs02450793

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1(OC)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H22O5/c1-12-19(13-5-7-14(21-3)8-6-13)15-9-17-18(24-11-23-17)10-16(15)25-20(12,2)22-4/h5-10,12,19H,11H2,1-4H3/t12-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.326 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.19642	SlogP: 3.9469	Reactive groups: 0

Topological Properties
Globularity: 0.135861	Sterimol/B1: 2.04828	Sterimol/B2: 3.79414	Sterimol/B3: 5.75556
Sterimol/B4: 9.17631	Sterimol/L: 14.6468

Surface and Volume Properties
Accessible surface: 566.098	Positive charged surface: 418.757	Negative charged surface: 147.342	Volume: 325.375
Hydrophobic surface: 457.924	Hydrophilic surface: 108.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.