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NCID-ZINC01725026

MMsINC code: MMs02348925

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

O(C(=O)CCC(N)C)CC

InChI:

InChI=1/C7H15NO2/c1-3-10-7(9)5-4-6(2)8/h6H,3-5,8H2,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.41594 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.202 g/mol	logS: -0.42818	SlogP: 0.6769	Reactive groups: 1

Topological Properties
Globularity: 0.0446054	Sterimol/B1: 2.68928	Sterimol/B2: 2.85241	Sterimol/B3: 3.0098
Sterimol/B4: 3.57389	Sterimol/L: 13.3686

Surface and Volume Properties
Accessible surface: 373.328	Positive charged surface: 281.325	Negative charged surface: 92.0027	Volume: 155.875
Hydrophobic surface: 237.703	Hydrophilic surface: 135.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02348926
NCID-ZINC01725026