MMsINC Database Search


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MMsINC code: MMs02498563

Type: Neutral
Formula: C₁₇H₂₆O₄

SMILES:

O=C1CCC(CC\C=C/C(=O)C)C1(C(OC(C)(C)C)=O)C

InChI:

InChI=1/C17H26O4/c1-12(18)8-6-7-9-13-10-11-14(19)17(13,5)15(20)21-16(2,3)4/h6,8,13H,7,9-11H2,1-5H3/b8-6-/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5072 kcal/mol

Physical Properties
Molecular Weight: 294.391 g/mol	logS: -3.13392	SlogP: 3.2389	Reactive groups: 1

Topological Properties
Globularity: 0.177356	Sterimol/B1: 3.36772	Sterimol/B2: 4.44895	Sterimol/B3: 4.46384
Sterimol/B4: 6.4615	Sterimol/L: 13.888

Surface and Volume Properties
Accessible surface: 539.545	Positive charged surface: 352.428	Negative charged surface: 187.117	Volume: 305
Hydrophobic surface: 394.449	Hydrophilic surface: 145.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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.