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NCID-ZINC04582823

MMsINC code: MMs02391952

Type: Neutral
Formula: C₈H₁₉NO₂

SMILES:

OC(C(NC(C(O)C)C)C)C

InChI:

InChI=1/C8H19NO2/c1-5(7(3)10)9-6(2)8(4)11/h5-11H,1-4H3/t5-,6+,7+,8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0165 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.245 g/mol	logS: -0.26124	SlogP: 0.1146	Reactive groups: 0

Topological Properties
Globularity: 0.111654	Sterimol/B1: 2.16423	Sterimol/B2: 2.66023	Sterimol/B3: 2.8857
Sterimol/B4: 6.06488	Sterimol/L: 11.1398

Surface and Volume Properties
Accessible surface: 371.649	Positive charged surface: 270.83	Negative charged surface: 100.819	Volume: 178.75
Hydrophobic surface: 202.459	Hydrophilic surface: 169.19

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02391953
NCID-ZINC04582823