MMsINC Database Search


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MMsINC code: MMs02270581

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

O(Cc1ccccc1)C(\C(=C/CC(CO)C)\C)CC

InChI:

InChI=1/C17H26O2/c1-4-17(15(3)11-10-14(2)12-18)19-13-16-8-6-5-7-9-16/h5-9,11,14,17-18H,4,10,12-13H2,1-3H3/b15-11+/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0723 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -2.63575	SlogP: 4.213	Reactive groups: 0

Topological Properties
Globularity: 0.102632	Sterimol/B1: 2.48587	Sterimol/B2: 3.18951	Sterimol/B3: 4.49164
Sterimol/B4: 8.94005	Sterimol/L: 15.397

Surface and Volume Properties
Accessible surface: 568.469	Positive charged surface: 387.167	Negative charged surface: 181.301	Volume: 294.625
Hydrophobic surface: 466.45	Hydrophilic surface: 102.019

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

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Ions/Tautomers related molecules: no related molecules available.