MMsINC Database Search


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MMsINC code: MMs03219059

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O(C(=O)C)C1CCc2c(ccc3c2cc2c(c3)cccc2)C1OC(=O)C

InChI:

InChI=1/C22H20O4/c1-13(23)25-21-10-9-18-19(22(21)26-14(2)24)8-7-17-11-15-5-3-4-6-16(15)12-20(17)18/h3-8,11-12,21-22H,9-10H2,1-2H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.387 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.3309	SlogP: 4.57057	Reactive groups: 0

Topological Properties
Globularity: 0.0269481	Sterimol/B1: 2.18718	Sterimol/B2: 2.96825	Sterimol/B3: 3.47439
Sterimol/B4: 8.17409	Sterimol/L: 17.2427

Surface and Volume Properties
Accessible surface: 603.137	Positive charged surface: 329.522	Negative charged surface: 250.673	Volume: 334.5
Hydrophobic surface: 534.454	Hydrophilic surface: 68.683

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.