MMsINC Database Search


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MMsINC code: MMs03506180

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OC(CCCCCCCO)C

InChI:

InChI=1/C9H20O2/c1-9(11)7-5-3-2-4-6-8-10/h9-11H,2-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.66448 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.35019	SlogP: 1.7001	Reactive groups: 0

Topological Properties
Globularity: 0.0370101	Sterimol/B1: 2.28473	Sterimol/B2: 2.61955	Sterimol/B3: 2.68721
Sterimol/B4: 3.82424	Sterimol/L: 15.6727

Surface and Volume Properties
Accessible surface: 428.264	Positive charged surface: 349.94	Negative charged surface: 78.3243	Volume: 189.375
Hydrophobic surface: 309.251	Hydrophilic surface: 119.013

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.