MMsINC Database Search


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MMsINC code: MMs03250191

Type: Neutral
Formula: C₁₃H₂₂O₄

SMILES:

O1CC(CO)C(C(=O)CCCCC(C)C)C1=O

InChI:

InChI=1/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8146 kcal/mol

Physical Properties
Molecular Weight: 242.315 g/mol	logS: -2.8944	SlogP: 1.5534	Reactive groups: 1

Topological Properties
Globularity: 0.0607168	Sterimol/B1: 2.71394	Sterimol/B2: 3.83136	Sterimol/B3: 3.92009
Sterimol/B4: 5.55581	Sterimol/L: 15.3631

Surface and Volume Properties
Accessible surface: 494.789	Positive charged surface: 353.032	Negative charged surface: 141.758	Volume: 246.75
Hydrophobic surface: 317.837	Hydrophilic surface: 176.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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.