MMsINC Database Search


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MMsINC code: MMs00025544

Type: Neutral
Formula: C₁₀H₂₂O

SMILES:

OC(C(CCC)C)CCCC

InChI:

InChI=1/C10H22O/c1-4-6-8-10(11)9(3)7-5-2/h9-11H,4-8H2,1-3H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6951 kcal/mol

Physical Properties
Molecular Weight: 158.285 g/mol	logS: -2.70861	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.0584477	Sterimol/B1: 2.5692	Sterimol/B2: 3.21029	Sterimol/B3: 3.31573
Sterimol/B4: 3.97426	Sterimol/L: 14.7371

Surface and Volume Properties
Accessible surface: 416.605	Positive charged surface: 318.057	Negative charged surface: 98.548	Volume: 196.25
Hydrophobic surface: 316.089	Hydrophilic surface: 100.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.