MMsINC Database Search


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MMsINC code: MMs02393541

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(C(CO)C)CCC(CC)C

InChI:

InChI=1/C10H22O2/c1-4-8(2)5-6-10(12)9(3)7-11/h8-12H,4-7H2,1-3H3/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1911 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -2.17886	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.0961997	Sterimol/B1: 3.03833	Sterimol/B2: 3.34785	Sterimol/B3: 3.67195
Sterimol/B4: 3.76468	Sterimol/L: 14.3133

Surface and Volume Properties
Accessible surface: 419.021	Positive charged surface: 317.938	Negative charged surface: 101.084	Volume: 202.375
Hydrophobic surface: 279.036	Hydrophilic surface: 139.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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.