MMsINC Database Search


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MMsINC code: MMs00694996

Type: Neutral
Formula: C₂₂H₂₄O₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H24O3/c1-16-7-9-20(10-8-16)22(24)25-15-21(23)19-13-11-18(12-14-19)17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5501 kcal/mol

Physical Properties
Molecular Weight: 336.431 g/mol	logS: -7.28776	SlogP: 5.08242	Reactive groups: 0

Topological Properties
Globularity: 0.0205579	Sterimol/B1: 3.62325	Sterimol/B2: 3.62683	Sterimol/B3: 4.21467
Sterimol/B4: 4.42235	Sterimol/L: 21.5453

Surface and Volume Properties
Accessible surface: 638.264	Positive charged surface: 404.848	Negative charged surface: 233.416	Volume: 344.875
Hydrophobic surface: 563.706	Hydrophilic surface: 74.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.