MMsINC Database Search


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MMsINC code: MMs00629713

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OCc3cc(cc(c3)C)C)c2)C(=CC1=O)CC

InChI:

InChI=1/C20H20O3/c1-4-16-10-20(21)23-19-11-17(5-6-18(16)19)22-12-15-8-13(2)7-14(3)9-15/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.739 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.38274	SlogP: 4.86124	Reactive groups: 0

Topological Properties
Globularity: 0.0797775	Sterimol/B1: 2.68911	Sterimol/B2: 2.79866	Sterimol/B3: 5.50767
Sterimol/B4: 6.22511	Sterimol/L: 16.2914

Surface and Volume Properties
Accessible surface: 584.957	Positive charged surface: 351.206	Negative charged surface: 233.752	Volume: 310.125
Hydrophobic surface: 486.55	Hydrophilic surface: 98.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.