MMsINC Database Search


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MMsINC code: MMs02256699

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(=O)CC)c2)C(=O)C(c2ccc(OC)cc2)=C1CC

InChI:

InChI=1/C21H20O5/c1-4-17-20(13-6-8-14(24-3)9-7-13)21(23)16-11-10-15(12-18(16)26-17)25-19(22)5-2/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0398 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.37288	SlogP: 4.407	Reactive groups: 1

Topological Properties
Globularity: 0.0470768	Sterimol/B1: 2.19489	Sterimol/B2: 2.28378	Sterimol/B3: 5.27291
Sterimol/B4: 7.39557	Sterimol/L: 20.6657

Surface and Volume Properties
Accessible surface: 629.129	Positive charged surface: 416.586	Negative charged surface: 212.543	Volume: 337.375
Hydrophobic surface: 509.173	Hydrophilic surface: 119.956

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.