MMsINC Database Search


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MMsINC code: MMs03781192

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

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

InChI:

InChI=1/C21H20O5/c1-12-4-9-18-17(10-12)20(23)19(21(24)26-18)16(11-13(2)22)14-5-7-15(25-3)8-6-14/h4-10,16,23H,11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.206 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -4.90353	SlogP: 3.95462	Reactive groups: 1

Topological Properties
Globularity: 0.211922	Sterimol/B1: 2.44455	Sterimol/B2: 2.62366	Sterimol/B3: 6.1199
Sterimol/B4: 9.48748	Sterimol/L: 14.6253

Surface and Volume Properties
Accessible surface: 596.114	Positive charged surface: 363.244	Negative charged surface: 232.871	Volume: 329.75
Hydrophobic surface: 504.326	Hydrophilic surface: 91.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.