MMsINC Database Search


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MMsINC code: MMs01496301

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1CCOC=C1C(OC(C(=O)c1ccc(cc1)C)c1ccc(cc1)C)=O

InChI:

InChI=1/C21H20O5/c1-14-3-7-16(8-4-14)19(22)20(17-9-5-15(2)6-10-17)26-21(23)18-13-24-11-12-25-18/h3-10,13,20H,11-12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.852 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.34238	SlogP: 3.75434	Reactive groups: 0

Topological Properties
Globularity: 0.0963447	Sterimol/B1: 1.969	Sterimol/B2: 3.75469	Sterimol/B3: 3.80548
Sterimol/B4: 9.75792	Sterimol/L: 17.1806

Surface and Volume Properties
Accessible surface: 625.36	Positive charged surface: 378.095	Negative charged surface: 247.265	Volume: 337.875
Hydrophobic surface: 540.297	Hydrophilic surface: 85.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.