MMsINC Database Search


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MMsINC code: MMs02178360

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

O(C)c1ccc(cc1)C(O)C(O)(CC)C1CCCCC1

InChI:

InChI=1/C17H26O3/c1-3-17(19,14-7-5-4-6-8-14)16(18)13-9-11-15(20-2)12-10-13/h9-12,14,16,18-19H,3-8H2,1-2H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.565 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -3.70709	SlogP: 3.5455	Reactive groups: 0

Topological Properties
Globularity: 0.157453	Sterimol/B1: 2.08652	Sterimol/B2: 2.82767	Sterimol/B3: 4.54401
Sterimol/B4: 8.87149	Sterimol/L: 13.2754

Surface and Volume Properties
Accessible surface: 495.608	Positive charged surface: 375.131	Negative charged surface: 120.478	Volume: 286.875
Hydrophobic surface: 424.951	Hydrophilic surface: 70.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.