MMsINC Database Search


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MMsINC code: MMs01586579

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)c1cc(ccc1CC)CC

InChI:

InChI=1/C20H22O4/c1-3-14-5-8-16(4-2)18(11-14)19(22)13-24-20(23)17-9-6-15(12-21)7-10-17/h5-11,21H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9926 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -5.61516	SlogP: 3.60974	Reactive groups: 0

Topological Properties
Globularity: 0.0248351	Sterimol/B1: 2.16004	Sterimol/B2: 2.47462	Sterimol/B3: 3.58422
Sterimol/B4: 8.56071	Sterimol/L: 18.2508

Surface and Volume Properties
Accessible surface: 621.913	Positive charged surface: 399.155	Negative charged surface: 222.759	Volume: 326.875
Hydrophobic surface: 457.973	Hydrophilic surface: 163.94

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.