MMsINC Database Search


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MMsINC code: MMs03400049

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)=20.0355 kcal/mol

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

Topological Properties
Globularity: 0.0658056	Sterimol/B1: 3.12641	Sterimol/B2: 3.46849	Sterimol/B3: 3.66291
Sterimol/B4: 4.05033	Sterimol/L: 15.0705

Surface and Volume Properties
Accessible surface: 450.806	Positive charged surface: 340.566	Negative charged surface: 110.24	Volume: 218.125
Hydrophobic surface: 296.775	Hydrophilic surface: 154.031

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.