MMsINC Database Search


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MMsINC code: MMs02856049

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

O(CC)c1c(cc(cc1CCC)C(OCC)=O)CCC

InChI:

InChI=1/C17H26O3/c1-5-9-13-11-15(17(18)20-8-4)12-14(10-6-2)16(13)19-7-3/h11-12H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1071 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.85323	SlogP: 4.16694	Reactive groups: 0

Topological Properties
Globularity: 0.058338	Sterimol/B1: 2.26414	Sterimol/B2: 2.53224	Sterimol/B3: 3.55194
Sterimol/B4: 10.4562	Sterimol/L: 15.2199

Surface and Volume Properties
Accessible surface: 577.117	Positive charged surface: 410.789	Negative charged surface: 166.328	Volume: 304.375
Hydrophobic surface: 445.169	Hydrophilic surface: 131.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.