MMsINC Database Search


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MMsINC code: MMs02259952

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O1c2c(C=CC1(C)C)c(O)c(cc2)C(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C20H20O4/c1-20(2)11-10-16-18(24-20)9-8-15(19(16)22)17(21)12-13-4-6-14(23-3)7-5-13/h4-11,22H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.997 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.54061	SlogP: 4.01037	Reactive groups: 0

Topological Properties
Globularity: 0.0463841	Sterimol/B1: 2.83058	Sterimol/B2: 4.12031	Sterimol/B3: 4.34358
Sterimol/B4: 4.72379	Sterimol/L: 19.4113

Surface and Volume Properties
Accessible surface: 586.417	Positive charged surface: 396.99	Negative charged surface: 189.427	Volume: 316.75
Hydrophobic surface: 467.906	Hydrophilic surface: 118.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.