MMsINC Database Search


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MMsINC code: MMs03311446

Type: Neutral
Formula: C₁₃H₂₂O₃

SMILES:

O(C(=O)C(O)(\C=C/C)C1CCCCC1)CC

InChI:

InChI=1/C13H22O3/c1-3-10-13(15,12(14)16-4-2)11-8-6-5-7-9-11/h3,10-11,15H,4-9H2,1-2H3/b10-3-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7808 kcal/mol

Physical Properties
Molecular Weight: 226.316 g/mol	logS: -3.12438	SlogP: 2.437	Reactive groups: 0

Topological Properties
Globularity: 0.128983	Sterimol/B1: 2.70466	Sterimol/B2: 3.19554	Sterimol/B3: 4.01096
Sterimol/B4: 6.58911	Sterimol/L: 13.2952

Surface and Volume Properties
Accessible surface: 467.075	Positive charged surface: 352.596	Negative charged surface: 114.478	Volume: 238.75
Hydrophobic surface: 390.618	Hydrophilic surface: 76.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.