MMsINC Database Search


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MMsINC code: MMs03262786

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

O(CCCCC)c1cc(O)c(cc1)C(=O)CCCCC

InChI:

InChI=1/C17H26O3/c1-3-5-7-9-16(18)15-11-10-14(13-17(15)19)20-12-8-6-4-2/h10-11,13,19H,3-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2319 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.69243	SlogP: 4.7242	Reactive groups: 0

Topological Properties
Globularity: 0.0125716	Sterimol/B1: 2.07588	Sterimol/B2: 2.40239	Sterimol/B3: 2.4626
Sterimol/B4: 7.7297	Sterimol/L: 21.0526

Surface and Volume Properties
Accessible surface: 605.601	Positive charged surface: 446.241	Negative charged surface: 159.36	Volume: 301
Hydrophobic surface: 483.03	Hydrophilic surface: 122.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.