MMsINC Database Search


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MMsINC code: MMs02044446

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(cc(OC(C(OC)=O)C)cc2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C21H20O6/c1-12-17-11-16(26-13(2)20(22)25-4)9-10-18(17)27-21(23)19(12)14-5-7-15(24-3)8-6-14/h5-11,13H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.766 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.71503	SlogP: 3.4852	Reactive groups: 0

Topological Properties
Globularity: 0.0364351	Sterimol/B1: 2.58224	Sterimol/B2: 3.09684	Sterimol/B3: 4.30817
Sterimol/B4: 6.42984	Sterimol/L: 21.1849

Surface and Volume Properties
Accessible surface: 638.476	Positive charged surface: 418.402	Negative charged surface: 220.074	Volume: 346.5
Hydrophobic surface: 507.592	Hydrophilic surface: 130.884

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.