MMsINC Database Search


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MMsINC code: MMs02219221

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

O(CC)C(=O)NCCCC

InChI:

InChI=1/C7H15NO2/c1-3-5-6-8-7(9)10-4-2/h3-6H2,1-2H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.428 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -1.21134	SlogP: 1.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0300787	Sterimol/B1: 2.25545	Sterimol/B2: 2.37501	Sterimol/B3: 2.37577
Sterimol/B4: 3.81313	Sterimol/L: 14.5175

Surface and Volume Properties
Accessible surface: 384.643	Positive charged surface: 297.425	Negative charged surface: 87.2177	Volume: 158.75
Hydrophobic surface: 270.043	Hydrophilic surface: 114.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.