MMsINC Database Search


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MMsINC code: MMs03335233

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6497 kcal/mol

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

Topological Properties
Globularity: 0.0999909	Sterimol/B1: 2.54743	Sterimol/B2: 2.64351	Sterimol/B3: 3.57377
Sterimol/B4: 6.08691	Sterimol/L: 12.6809

Surface and Volume Properties
Accessible surface: 418.986	Positive charged surface: 337.561	Negative charged surface: 81.4245	Volume: 194.625
Hydrophobic surface: 329.378	Hydrophilic surface: 89.608

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.