MMsINC Database Search


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MMsINC code: MMs02319273

Type: Neutral
Formula: C₉H₁₉NO₃

SMILES:

O(CCCCCC)C(=O)NCCO

InChI:

InChI=1/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h11H,2-8H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.6568 kcal/mol

Physical Properties
Molecular Weight: 189.255 g/mol	logS: -1.71203	SlogP: 1.2852	Reactive groups: 0

Topological Properties
Globularity: 0.0231728	Sterimol/B1: 2.61506	Sterimol/B2: 2.66648	Sterimol/B3: 2.69693
Sterimol/B4: 4.02746	Sterimol/L: 17.01

Surface and Volume Properties
Accessible surface: 459.431	Positive charged surface: 371.612	Negative charged surface: 87.8191	Volume: 201.5
Hydrophobic surface: 322.207	Hydrophilic surface: 137.224

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

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.