MMsINC Database Search


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MMsINC code: MMs03293298

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

O1C(CCCCC)C(O)CC1C

InChI:

InChI=1/C10H20O2/c1-3-4-5-6-10-9(11)7-8(2)12-10/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.324 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -2.2831	SlogP: 2.105	Reactive groups: 0

Topological Properties
Globularity: 0.0630857	Sterimol/B1: 2.71004	Sterimol/B2: 3.29869	Sterimol/B3: 4.19991
Sterimol/B4: 4.73466	Sterimol/L: 13.4369

Surface and Volume Properties
Accessible surface: 426.087	Positive charged surface: 338.436	Negative charged surface: 87.6505	Volume: 194.5
Hydrophobic surface: 324.665	Hydrophilic surface: 101.422

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