MMsINC Database Search


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MMsINC code: MMs03400013

Type: Neutral
Formula: C₉H₂₀O

SMILES:

OCC(CCCCC)CC

InChI:

InChI=1/C9H20O/c1-3-5-6-7-9(4-2)8-10/h9-10H,3-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8186 kcal/mol

Physical Properties
Molecular Weight: 144.258 g/mol	logS: -2.69485	SlogP: 2.5852	Reactive groups: 0

Topological Properties
Globularity: 0.0731445	Sterimol/B1: 2.81111	Sterimol/B2: 3.06326	Sterimol/B3: 3.67773
Sterimol/B4: 4.84258	Sterimol/L: 12.2327

Surface and Volume Properties
Accessible surface: 396.795	Positive charged surface: 315.239	Negative charged surface: 81.5558	Volume: 178.75
Hydrophobic surface: 303.223	Hydrophilic surface: 93.572

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