MMsINC Database Search


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MMsINC code: MMs02626102

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

OC1C(O)(CC(=O)CC1(O)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H22O4/c21-17-13-19(23,11-15-7-3-1-4-8-15)18(22)20(24,14-17)12-16-9-5-2-6-10-16/h1-10,18,22-24H,11-14H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.262 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -2.88569	SlogP: 1.65774	Reactive groups: 0

Topological Properties
Globularity: 0.128932	Sterimol/B1: 2.69959	Sterimol/B2: 3.91451	Sterimol/B3: 4.01442
Sterimol/B4: 6.00981	Sterimol/L: 15.8812

Surface and Volume Properties
Accessible surface: 535.965	Positive charged surface: 309.595	Negative charged surface: 226.371	Volume: 316.625
Hydrophobic surface: 429.299	Hydrophilic surface: 106.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.