MMsINC Database Search


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MMsINC code: MMs03400041

Type: Neutral
Formula: C₁₁H₂₀O₄

SMILES:

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

InChI:

InChI=1/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6272 kcal/mol

Physical Properties
Molecular Weight: 216.277 g/mol	logS: -1.64992	SlogP: 0.7091	Reactive groups: 0

Topological Properties
Globularity: 0.0719063	Sterimol/B1: 2.7441	Sterimol/B2: 3.65726	Sterimol/B3: 4.15545
Sterimol/B4: 4.61433	Sterimol/L: 13.9567

Surface and Volume Properties
Accessible surface: 447.066	Positive charged surface: 338.379	Negative charged surface: 108.686	Volume: 217.375
Hydrophobic surface: 286.253	Hydrophilic surface: 160.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.