MMsINC Database Search


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MMsINC code: MMs02738764

Type: Neutral
Formula: C₂₂H₂₄O₄

SMILES:

O(C(=O)c1ccccc1)CC1CCC(CC1)COC(=O)c1ccccc1

InChI:

InChI=1/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8188 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -5.05126	SlogP: 4.5068	Reactive groups: 0

Topological Properties
Globularity: 0.0381502	Sterimol/B1: 2.30022	Sterimol/B2: 2.72891	Sterimol/B3: 4.14859
Sterimol/B4: 8.10671	Sterimol/L: 20.5461

Surface and Volume Properties
Accessible surface: 664.834	Positive charged surface: 410.318	Negative charged surface: 254.515	Volume: 355.375
Hydrophobic surface: 591.025	Hydrophilic surface: 73.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.