MMsINC Database Search


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MMsINC code: MMs03400047

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

O1CCCC1C(O)CCCCC

InChI:

InChI=1/C10H20O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h9-11H,2-8H2,1H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.622 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -2.15766	SlogP: 2.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0641631	Sterimol/B1: 3.05671	Sterimol/B2: 3.11692	Sterimol/B3: 3.27799
Sterimol/B4: 3.79767	Sterimol/L: 14.497

Surface and Volume Properties
Accessible surface: 415.263	Positive charged surface: 337.055	Negative charged surface: 78.2077	Volume: 194.25
Hydrophobic surface: 354.927	Hydrophilic surface: 60.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.