MMsINC Database Search


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MMsINC code: MMs03335473

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

O1C(CCC)C(O)CC1CCC

InChI:

InChI=1/C10H20O2/c1-3-5-8-7-9(11)10(12-8)6-4-2/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)=25.0509 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.96965	SlogP: 2.105	Reactive groups: 0

Topological Properties
Globularity: 0.0915499	Sterimol/B1: 2.6321	Sterimol/B2: 2.91978	Sterimol/B3: 3.17644
Sterimol/B4: 6.38382	Sterimol/L: 12.6137

Surface and Volume Properties
Accessible surface: 416.088	Positive charged surface: 332.608	Negative charged surface: 83.4797	Volume: 196
Hydrophobic surface: 325.706	Hydrophilic surface: 90.382

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.