MMsINC Database Search


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MMsINC code: MMs02455737

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(CCC1(C)C)c(O)c(cc2)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C20H20O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-11,22H,12-13H2,1-2H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.831 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.692	SlogP: 4.39187	Reactive groups: 1

Topological Properties
Globularity: 0.0486896	Sterimol/B1: 2.66091	Sterimol/B2: 4.02427	Sterimol/B3: 4.36762
Sterimol/B4: 4.41096	Sterimol/L: 16.7549

Surface and Volume Properties
Accessible surface: 559.417	Positive charged surface: 352.118	Negative charged surface: 207.3	Volume: 306.5
Hydrophobic surface: 473.704	Hydrophilic surface: 85.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.