MMsINC Database Search


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MMsINC code: MMs02393476

Type: Neutral
Formula: C₂₄H₄₀O₂

SMILES:

O(C(=O)c1ccccc1)C(CCC(CCCC)CC)CCC(CC)CC

InChI:

InChI=1/C24H40O2/c1-5-9-13-21(8-4)17-19-23(18-16-20(6-2)7-3)26-24(25)22-14-11-10-12-15-22/h10-12,14-15,20-21,23H,5-9,13,16-19H2,1-4H3/t21-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9286 kcal/mol

Physical Properties
Molecular Weight: 360.582 g/mol	logS: -9.00721	SlogP: 7.425	Reactive groups: 0

Topological Properties
Globularity: 0.145359	Sterimol/B1: 2.5279	Sterimol/B2: 5.55334	Sterimol/B3: 7.64109
Sterimol/B4: 9.40322	Sterimol/L: 17.241

Surface and Volume Properties
Accessible surface: 739.842	Positive charged surface: 516.516	Negative charged surface: 223.326	Volume: 416.625
Hydrophobic surface: 630.247	Hydrophilic surface: 109.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.