MMsINC Database Search


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MMsINC code: MMs02419773

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O(COC)C1CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C

InChI:

InChI=1/C20H26O3/c1-20-10-9-16-15-6-4-14(21)11-13(15)3-5-17(16)18(20)7-8-19(20)23-12-22-2/h9-11,17-19H,3-8,12H2,1-2H3/t17-,18-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.918 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -3.03674	SlogP: 3.9575	Reactive groups: 1

Topological Properties
Globularity: 0.0920812	Sterimol/B1: 2.00597	Sterimol/B2: 4.74809	Sterimol/B3: 4.76965
Sterimol/B4: 5.16992	Sterimol/L: 14.9538

Surface and Volume Properties
Accessible surface: 535.618	Positive charged surface: 398.552	Negative charged surface: 137.067	Volume: 316
Hydrophobic surface: 441.25	Hydrophilic surface: 94.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.