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NCID-ZINC01759088

MMsINC code: MMs02366361

Type: Ionized
Formula: C₇H₁₇NO₂

SMILES:

OCC([NH+](C)C)(CC)C[O-]

InChI:

InChI=1/C7H16NO2/c1-4-7(5-9,6-10)8(2)3/h9H,4-6H2,1-3H3/q-1/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3797 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.218 g/mol	logS: 0.34054	SlogP: -1.2975	Reactive groups: 0

Topological Properties
Globularity: 0.45447	Sterimol/B1: 3.4517	Sterimol/B2: 3.98523	Sterimol/B3: 4.10767
Sterimol/B4: 4.7468	Sterimol/L: 9.5996

Surface and Volume Properties
Accessible surface: 336.387	Positive charged surface: 266.243	Negative charged surface: 70.1435	Volume: 162.25
Hydrophobic surface: 199.137	Hydrophilic surface: 137.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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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Parent related molecule:

MMs02366360
NCID-ZINC01759088