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NCID-ZINC01710265

MMsINC code: MMs02337441

Type: Ionized
Formula: C₉H₂₂NO+

SMILES:

OCC(C[NH2+]CCC(C)C)C

InChI:

InChI=1/C9H21NO/c1-8(2)4-5-10-6-9(3)7-11/h8-11H,4-7H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4754 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.281 g/mol	logS: -1.09351	SlogP: 0.2243	Reactive groups: 0

Topological Properties
Globularity: 0.0503717	Sterimol/B1: 2.53435	Sterimol/B2: 2.83	Sterimol/B3: 2.99805
Sterimol/B4: 4.66096	Sterimol/L: 13.9408

Surface and Volume Properties
Accessible surface: 420.257	Positive charged surface: 339.521	Negative charged surface: 80.736	Volume: 194
Hydrophobic surface: 297.823	Hydrophilic surface: 122.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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:

MMs02337440
NCID-ZINC01710265