MMsINC Database Search


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MMsINC code: MMs00633043

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(OCc3cc(cc(c3)C)C)c2C)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3735 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.02799	SlogP: 4.77956	Reactive groups: 0

Topological Properties
Globularity: 0.101531	Sterimol/B1: 2.24973	Sterimol/B2: 4.06454	Sterimol/B3: 4.67504
Sterimol/B4: 7.25809	Sterimol/L: 16.4062

Surface and Volume Properties
Accessible surface: 586.021	Positive charged surface: 355.288	Negative charged surface: 230.733	Volume: 313
Hydrophobic surface: 522.979	Hydrophilic surface: 63.042

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.