MMsINC Database Search


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MMsINC code: MMs02391235

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

O1C(C)C(O)C(N)CC1OC

InChI:

InChI=1/C7H15NO3/c1-4-7(9)5(8)3-6(10-2)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.129 kcal/mol

Physical Properties
Molecular Weight: 161.201 g/mol	logS: 0.07681	SlogP: -0.5441	Reactive groups: 0

Topological Properties
Globularity: 0.256077	Sterimol/B1: 2.12873	Sterimol/B2: 2.2264	Sterimol/B3: 4.65767
Sterimol/B4: 5.70213	Sterimol/L: 10.338

Surface and Volume Properties
Accessible surface: 347.993	Positive charged surface: 284.098	Negative charged surface: 63.8946	Volume: 159
Hydrophobic surface: 214.951	Hydrophilic surface: 133.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02391236
NCID-ZINC04556894