MMsINC Database Search


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MMsINC code: MMs00630155

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(cc(CC)c(OCc3cc(OC)ccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C20H20O4/c1-4-15-10-17-13(2)8-20(21)24-19(17)11-18(15)23-12-14-6-5-7-16(9-14)22-3/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4315 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -5.64575	SlogP: 4.42527	Reactive groups: 0

Topological Properties
Globularity: 0.0606394	Sterimol/B1: 2.43218	Sterimol/B2: 3.27473	Sterimol/B3: 4.73152
Sterimol/B4: 8.52989	Sterimol/L: 17.3495

Surface and Volume Properties
Accessible surface: 599.269	Positive charged surface: 382.138	Negative charged surface: 217.131	Volume: 317.875
Hydrophobic surface: 495.51	Hydrophilic surface: 103.759

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.