MMsINC Database Search


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MMsINC code: MMs03515497

Type: Neutral
Formula: C₁₂H₂₂O₃

SMILES:

O(C(=O)C(\C=C/C(O)CCCCC)C)C

InChI:

InChI=1/C12H22O3/c1-4-5-6-7-11(13)9-8-10(2)12(14)15-3/h8-11,13H,4-7H2,1-3H3/b9-8-/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0556 kcal/mol

Physical Properties
Molecular Weight: 214.305 g/mol	logS: -2.46032	SlogP: 2.2929	Reactive groups: 0

Topological Properties
Globularity: 0.108267	Sterimol/B1: 3.24181	Sterimol/B2: 3.80549	Sterimol/B3: 4.20645
Sterimol/B4: 5.61986	Sterimol/L: 15.4632

Surface and Volume Properties
Accessible surface: 496.26	Positive charged surface: 378.247	Negative charged surface: 118.013	Volume: 234.75
Hydrophobic surface: 363.202	Hydrophilic surface: 133.058

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.