MMsINC Database Search


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MMsINC code: MMs01995179

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

o1c2CCCCc2c2cc(OC(=O)c3cc(OC)c(OC)cc3)ccc12

InChI:

InChI=1/C21H20O5/c1-23-19-9-7-13(11-20(19)24-2)21(22)25-14-8-10-18-16(12-14)15-5-3-4-6-17(15)26-18/h7-12H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.455 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -6.13384	SlogP: 4.54794	Reactive groups: 0

Topological Properties
Globularity: 0.0673179	Sterimol/B1: 2.45334	Sterimol/B2: 3.4137	Sterimol/B3: 5.54102
Sterimol/B4: 6.4241	Sterimol/L: 19.1519

Surface and Volume Properties
Accessible surface: 630.283	Positive charged surface: 457.222	Negative charged surface: 166.809	Volume: 334.375
Hydrophobic surface: 569.491	Hydrophilic surface: 60.792

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

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.