MMsINC Database Search


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MMsINC code: MMs02381806

Type: Neutral
Formula: C₂₄H₃₈O₄

SMILES:

O(C(=O)c1ccccc1C(OC(CCCCCC)C)=O)C(CCCCCC)C

InChI:

InChI=1/C24H38O4/c1-5-7-9-11-15-19(3)27-23(25)21-17-13-14-18-22(21)24(26)28-20(4)16-12-10-8-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5054 kcal/mol

Physical Properties
Molecular Weight: 390.564 g/mol	logS: -7.98248	SlogP: 6.718	Reactive groups: 0

Topological Properties
Globularity: 0.0962084	Sterimol/B1: 3.91772	Sterimol/B2: 4.9358	Sterimol/B3: 5.16999
Sterimol/B4: 6.92045	Sterimol/L: 22.9032

Surface and Volume Properties
Accessible surface: 794.627	Positive charged surface: 578.405	Negative charged surface: 216.222	Volume: 430.125
Hydrophobic surface: 674.722	Hydrophilic surface: 119.905

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.