MMsINC Database Search


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MMsINC code: MMs00702815

Type: Neutral
Formula: C₉H₁₉NO₂

SMILES:

OC(=O)CCC(N)CCC(C)C

InChI:

InChI=1/C9H19NO2/c1-7(2)3-4-8(10)5-6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.38357 kcal/mol

Physical Properties
Molecular Weight: 173.256 g/mol	logS: -1.43607	SlogP: 1.6147	Reactive groups: 0

Topological Properties
Globularity: 0.0587514	Sterimol/B1: 2.87555	Sterimol/B2: 3.03206	Sterimol/B3: 3.23485
Sterimol/B4: 4.26283	Sterimol/L: 14.3444

Surface and Volume Properties
Accessible surface: 410.356	Positive charged surface: 300.201	Negative charged surface: 110.155	Volume: 189.625
Hydrophobic surface: 225.284	Hydrophilic surface: 185.072

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.