MMsINC Database Search


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MMsINC code: MMs02292243

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OCC(CC(C)C)CCCO

InChI:

InChI=1/C9H20O2/c1-8(2)6-9(7-11)4-3-5-10/h8-11H,3-7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9871 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.5382	SlogP: 1.4135	Reactive groups: 0

Topological Properties
Globularity: 0.156033	Sterimol/B1: 2.06023	Sterimol/B2: 3.0819	Sterimol/B3: 4.81989
Sterimol/B4: 6.11478	Sterimol/L: 11.9766

Surface and Volume Properties
Accessible surface: 398.491	Positive charged surface: 314.096	Negative charged surface: 84.3956	Volume: 184.125
Hydrophobic surface: 256.87	Hydrophilic surface: 141.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.