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NCID-ZINC01562150

MMsINC code: MMs02224171

Type: Neutral
Formula: C₇H₁₅NO₂

SMILES:

OC(CO)C1NCCCC1

InChI:

InChI=1/C7H15NO2/c9-5-7(10)6-3-1-2-4-8-6/h6-10H,1-5H2/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.571 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.202 g/mol	logS: 0.29345	SlogP: -0.5183	Reactive groups: 0

Topological Properties
Globularity: 0.150221	Sterimol/B1: 2.56818	Sterimol/B2: 2.90566	Sterimol/B3: 3.65821
Sterimol/B4: 4.7585	Sterimol/L: 10.8996

Surface and Volume Properties
Accessible surface: 336.232	Positive charged surface: 274.359	Negative charged surface: 61.8736	Volume: 149.75
Hydrophobic surface: 233.395	Hydrophilic surface: 102.837

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02224172
NCID-ZINC01562150