MMsINC Database Search


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MMsINC code: MMs03405372

Type: Neutral
Formula: C₁₁H₂₀O₃

SMILES:

OC1(CCCCC1)C(C(OCC)=O)C

InChI:

InChI=1/C11H20O3/c1-3-14-10(12)9(2)11(13)7-5-4-6-8-11/h9,13H,3-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.543 kcal/mol

Physical Properties
Molecular Weight: 200.278 g/mol	logS: -1.67821	SlogP: 1.8808	Reactive groups: 0

Topological Properties
Globularity: 0.0812145	Sterimol/B1: 2.74067	Sterimol/B2: 3.57801	Sterimol/B3: 3.90126
Sterimol/B4: 4.62046	Sterimol/L: 13.5031

Surface and Volume Properties
Accessible surface: 421.479	Positive charged surface: 317.999	Negative charged surface: 103.481	Volume: 208.375
Hydrophobic surface: 336.197	Hydrophilic surface: 85.282

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.