MMsINC Database Search


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MMsINC code: MMs01790891

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)CC(N)CCCC

InChI:

InChI=1/C7H15NO2/c1-2-3-4-6(8)5-7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.68862 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.71908	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.0747667	Sterimol/B1: 2.56563	Sterimol/B2: 3.16479	Sterimol/B3: 3.25739
Sterimol/B4: 3.30679	Sterimol/L: 13.1278

Surface and Volume Properties
Accessible surface: 361.666	Positive charged surface: 267.643	Negative charged surface: 94.0239	Volume: 155
Hydrophobic surface: 197.458	Hydrophilic surface: 164.208

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.