MMsINC Database Search


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MMsINC code: MMs00529480

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(=O)CCC(N)CCC

InChI:

InChI=1/C7H15NO2/c1-2-3-6(8)4-5-7(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)=-4.6275 kcal/mol

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.40563	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.0713644	Sterimol/B1: 2.7656	Sterimol/B2: 2.80115	Sterimol/B3: 2.94511
Sterimol/B4: 4.13917	Sterimol/L: 13.1235

Surface and Volume Properties
Accessible surface: 361.286	Positive charged surface: 262.657	Negative charged surface: 98.6288	Volume: 154.5
Hydrophobic surface: 194.269	Hydrophilic surface: 167.017

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.