MMsINC Database Search


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MMsINC code: MMs03091198

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(C=CC1(C)C)c1OCC(Cc1cc2)c1ccc(O)cc1O

InChI:

InChI=1/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/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)=92.0617 kcal/mol

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

Topological Properties
Globularity: 0.0707905	Sterimol/B1: 2.43691	Sterimol/B2: 3.88462	Sterimol/B3: 4.53413
Sterimol/B4: 5.35597	Sterimol/L: 17.5679

Surface and Volume Properties
Accessible surface: 564.688	Positive charged surface: 374.214	Negative charged surface: 190.474	Volume: 311.625
Hydrophobic surface: 413.571	Hydrophilic surface: 151.117

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.