MMsINC Database Search


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MMsINC code: MMs00015400

Type: Neutral
Formula: C₂₄H₃₈O₄

SMILES:

O(C(=O)c1ccccc1C(OCC(CCCC)CC)=O)CC(CCCC)CC

InChI:

InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8847 kcal/mol

Physical Properties
Molecular Weight: 390.564 g/mol	logS: -7.7316	SlogP: 6.433	Reactive groups: 0

Topological Properties
Globularity: 0.0746246	Sterimol/B1: 4.059	Sterimol/B2: 4.16045	Sterimol/B3: 4.60616
Sterimol/B4: 9.86946	Sterimol/L: 19.3513

Surface and Volume Properties
Accessible surface: 781.27	Positive charged surface: 561.72	Negative charged surface: 219.551	Volume: 426.125
Hydrophobic surface: 647.794	Hydrophilic surface: 133.476

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