MMsINC Database Search


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MMsINC code: MMs00292303

Type: Neutral
Formula: C₂₃H₂₈O₂

SMILES:

O(C(=O)C1CCC(CC1)CCCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H28O2/c1-2-3-7-18-10-12-21(13-11-18)23(24)25-22-16-14-20(15-17-22)19-8-5-4-6-9-19/h4-6,8-9,14-18,21H,2-3,7,10-13H2,1H3/t18-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3977 kcal/mol

Physical Properties
Molecular Weight: 336.475 g/mol	logS: -8.07282	SlogP: 6.2556	Reactive groups: 0

Topological Properties
Globularity: 0.0586216	Sterimol/B1: 2.48215	Sterimol/B2: 3.61569	Sterimol/B3: 4.11425
Sterimol/B4: 9.10018	Sterimol/L: 18.0825

Surface and Volume Properties
Accessible surface: 640.455	Positive charged surface: 410.65	Negative charged surface: 217.907	Volume: 360.25
Hydrophobic surface: 597.332	Hydrophilic surface: 43.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.