MMsINC Database Search


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MMsINC code: MMs01784252

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(=O)C(C)C)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C21H20O5/c1-12(2)21(23)26-16-9-10-17-18(11-16)25-13(3)19(20(17)22)14-5-7-15(24-4)8-6-14/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.371 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.37288	SlogP: 4.2629	Reactive groups: 1

Topological Properties
Globularity: 0.0309984	Sterimol/B1: 2.18063	Sterimol/B2: 2.90359	Sterimol/B3: 3.81614
Sterimol/B4: 6.59532	Sterimol/L: 20.8203

Surface and Volume Properties
Accessible surface: 629.335	Positive charged surface: 402.436	Negative charged surface: 226.899	Volume: 338.375
Hydrophobic surface: 521.157	Hydrophilic surface: 108.178

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.