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ACROSORGANICS-ZINC01693401

MMsINC code: MMs00011196

Type: Ionized
Formula: C₉H₂₂NO+

SMILES:

OC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C9H21NO/c1-4-10(5-2)8-6-7-9(3)11/h9,11H,4-8H2,1-3H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.784 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.281 g/mol	logS: -0.64667	SlogP: 0.0721	Reactive groups: 0

Topological Properties
Globularity: 0.0878226	Sterimol/B1: 2.1729	Sterimol/B2: 2.54488	Sterimol/B3: 3.71301
Sterimol/B4: 6.74406	Sterimol/L: 12.3241

Surface and Volume Properties
Accessible surface: 421.017	Positive charged surface: 334.039	Negative charged surface: 86.9778	Volume: 195.625
Hydrophobic surface: 300.803	Hydrophilic surface: 120.214

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

search links for this molecule:

Parent related molecule:

MMs00011195
ACROSORGANICS-ZINC01693401