MMsINC Database Search


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MMsINC code: MMs03504346

Type: Neutral
Formula: C₂₁H₂₆O₅

SMILES:

O1C(C(C)C(C)C1c1cc(OC)c(O)cc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13+,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.802 kcal/mol

Physical Properties
Molecular Weight: 358.434 g/mol	logS: -4.01409	SlogP: 4.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0586389	Sterimol/B1: 2.4644	Sterimol/B2: 3.00901	Sterimol/B3: 5.13632
Sterimol/B4: 7.43823	Sterimol/L: 17.1754

Surface and Volume Properties
Accessible surface: 623.401	Positive charged surface: 469.814	Negative charged surface: 153.587	Volume: 354.75
Hydrophobic surface: 499.253	Hydrophilic surface: 124.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.