MMsINC Database Search


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MMsINC code: MMs02349560

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

O1C(C)(C)C1CCC(CCO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2579 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.6562	SlogP: 1.9625	Reactive groups: 1

Topological Properties
Globularity: 0.0629509	Sterimol/B1: 2.22021	Sterimol/B2: 2.53068	Sterimol/B3: 3.78656
Sterimol/B4: 4.55506	Sterimol/L: 14.3998

Surface and Volume Properties
Accessible surface: 419.791	Positive charged surface: 301.947	Negative charged surface: 117.844	Volume: 194.375
Hydrophobic surface: 325.624	Hydrophilic surface: 94.167

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.