MMsINC Database Search


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MMsINC code: MMs03187316

Type: Neutral
Formula: C₁₇H₂₆O₄

SMILES:

O(CC(Cc1ccc(cc1)C=C)(COCCO)C)CCO

InChI:

InChI=1/C17H26O4/c1-3-15-4-6-16(7-5-15)12-17(2,13-20-10-8-18)14-21-11-9-19/h3-7,18-19H,1,8-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4644 kcal/mol

Physical Properties
Molecular Weight: 294.391 g/mol	logS: -2.6749	SlogP: 1.89617	Reactive groups: 0

Topological Properties
Globularity: 0.0935732	Sterimol/B1: 2.36341	Sterimol/B2: 3.11445	Sterimol/B3: 4.00678
Sterimol/B4: 8.46086	Sterimol/L: 16.6687

Surface and Volume Properties
Accessible surface: 575.691	Positive charged surface: 423.8	Negative charged surface: 151.89	Volume: 309.875
Hydrophobic surface: 429.392	Hydrophilic surface: 146.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.