MMsINC Database Search


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MMsINC code: MMs02319271

Type: Neutral
Formula: C₈H₁₇NO₃

SMILES:

O(CCCCC)C(=O)NCCO

InChI:

InChI=1/C8H17NO3/c1-2-3-4-7-12-8(11)9-5-6-10/h10H,2-7H2,1H3,(H,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.63562 kcal/mol

Physical Properties
Molecular Weight: 175.228 g/mol	logS: -1.19681	SlogP: 0.8951	Reactive groups: 0

Topological Properties
Globularity: 0.0265707	Sterimol/B1: 2.5438	Sterimol/B2: 2.73203	Sterimol/B3: 3.17094
Sterimol/B4: 3.38695	Sterimol/L: 15.716

Surface and Volume Properties
Accessible surface: 431.148	Positive charged surface: 346.464	Negative charged surface: 84.6845	Volume: 183.125
Hydrophobic surface: 293.836	Hydrophilic surface: 137.312

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.