MMsINC Database Search


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MMsINC code: MMs03408482

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C21H20O5/c1-3-17(14-7-5-4-6-8-14)21(23)25-13-15-11-20(22)26-19-12-16(24-2)9-10-18(15)19/h4-12,17H,3,13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1733 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.7855	SlogP: 3.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0348554	Sterimol/B1: 2.56789	Sterimol/B2: 3.87398	Sterimol/B3: 4.38187
Sterimol/B4: 6.95486	Sterimol/L: 18.3086

Surface and Volume Properties
Accessible surface: 622.627	Positive charged surface: 384.735	Negative charged surface: 237.892	Volume: 335.25
Hydrophobic surface: 496.02	Hydrophilic surface: 126.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.