MMsINC Database Search


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MMsINC code: MMs03468394

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OC(C(O)C)(CCC)CCC

InChI:

InChI=1/C9H20O2/c1-4-6-9(11,7-5-2)8(3)10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2533 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.60107	SlogP: 1.6985	Reactive groups: 0

Topological Properties
Globularity: 0.187966	Sterimol/B1: 2.53287	Sterimol/B2: 3.0243	Sterimol/B3: 3.8224
Sterimol/B4: 6.76514	Sterimol/L: 11.2338

Surface and Volume Properties
Accessible surface: 386.395	Positive charged surface: 289.99	Negative charged surface: 96.4053	Volume: 182.625
Hydrophobic surface: 258.499	Hydrophilic surface: 127.896

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.