MMsINC Database Search


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MMsINC code: MMs00122281

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O(C(=O)C1C2C1CCCC2)c1c2c(ccc1C(=O)C)cccc2

InChI:

InChI=1/C20H20O3/c1-12(21)14-11-10-13-6-2-3-7-15(13)19(14)23-20(22)18-16-8-4-5-9-17(16)18/h2-3,6-7,10-11,16-18H,4-5,8-9H2,1H3/t16-,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.937 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.18889	SlogP: 4.384	Reactive groups: 0

Topological Properties
Globularity: 0.124178	Sterimol/B1: 2.5405	Sterimol/B2: 3.44689	Sterimol/B3: 3.75414
Sterimol/B4: 9.73822	Sterimol/L: 11.8417

Surface and Volume Properties
Accessible surface: 506.782	Positive charged surface: 315.198	Negative charged surface: 183.232	Volume: 301.625
Hydrophobic surface: 465.593	Hydrophilic surface: 41.189

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

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.