MMsINC Database Search


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MMsINC code: MMs02314434

Type: Neutral
Formula: C₉H₂₀O₂

SMILES:

OC(C(CO)C)CCCCC

InChI:

InChI=1/C9H20O2/c1-3-4-5-6-9(11)8(2)7-10/h8-11H,3-7H2,1-2H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4014 kcal/mol

Physical Properties
Molecular Weight: 160.257 g/mol	logS: -1.66364	SlogP: 1.556	Reactive groups: 0

Topological Properties
Globularity: 0.0663825	Sterimol/B1: 2.86735	Sterimol/B2: 3.25263	Sterimol/B3: 3.4211
Sterimol/B4: 3.50606	Sterimol/L: 14.3926

Surface and Volume Properties
Accessible surface: 402.411	Positive charged surface: 313.608	Negative charged surface: 88.8025	Volume: 184.375
Hydrophobic surface: 279.629	Hydrophilic surface: 122.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.