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NCID-ZINC01736025

MMsINC code: MMs02357728

Type: Ionized
Formula: C₁₀H₂₂NO₂+

SMILES:

O(C(=O)CCCCC)CC[NH+](C)C

InChI:

InChI=1/C10H21NO2/c1-4-5-6-7-10(12)13-9-8-11(2)3/h4-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2313 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 188.291 g/mol	logS: -1.627	SlogP: 0.2544	Reactive groups: 1

Topological Properties
Globularity: 0.0555248	Sterimol/B1: 3.05538	Sterimol/B2: 3.26451	Sterimol/B3: 3.46656
Sterimol/B4: 4.91536	Sterimol/L: 15.614

Surface and Volume Properties
Accessible surface: 470.764	Positive charged surface: 407.239	Negative charged surface: 63.5258	Volume: 217.875
Hydrophobic surface: 357.429	Hydrophilic surface: 113.335

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02357727
NCID-ZINC01736025