MMsINC Database Search


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MMsINC code: MMs01795954

Type: Neutral
Formula: C₂₅H₂₆O₃

SMILES:

O1c2c(cc3c(occ3-c3ccc(cc3)CCCCC)c2)C(=CC1=O)CCC

InChI:

InChI=1/C25H26O3/c1-3-5-6-8-17-9-11-18(12-10-17)22-16-27-23-15-24-20(14-21(22)23)19(7-4-2)13-25(26)28-24/h9-16H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1299 kcal/mol

Physical Properties
Molecular Weight: 374.48 g/mol	logS: -10.5384	SlogP: 6.93497	Reactive groups: 0

Topological Properties
Globularity: 0.0380557	Sterimol/B1: 2.63708	Sterimol/B2: 4.42144	Sterimol/B3: 5.33832
Sterimol/B4: 6.68746	Sterimol/L: 20.9237

Surface and Volume Properties
Accessible surface: 686.472	Positive charged surface: 424.821	Negative charged surface: 256.942	Volume: 383.875
Hydrophobic surface: 560.398	Hydrophilic surface: 126.074

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.