MMsINC Database Search


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MMsINC code: MMs03091220

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(C=CC1(C)C)c(O)c(cc2)C1Cc2c(OC1)cc(O)cc2

InChI:

InChI=1/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6409 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -3.93218	SlogP: 4.00067	Reactive groups: 0

Topological Properties
Globularity: 0.0696963	Sterimol/B1: 3.58731	Sterimol/B2: 3.84264	Sterimol/B3: 4.02923
Sterimol/B4: 4.3822	Sterimol/L: 18.0213

Surface and Volume Properties
Accessible surface: 560.404	Positive charged surface: 371.493	Negative charged surface: 188.911	Volume: 312.375
Hydrophobic surface: 411.857	Hydrophilic surface: 148.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.