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NCID-ZINC01690091

MMsINC code: MMs02322443

Type: Ionized
Formula: C₁₀H₂₄NO₃+

SMILES:

OCCCC[NH+](CCCCO)CCO

InChI:

InChI=1/C10H23NO3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h12-14H,1-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1133 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 206.306 g/mol	logS: 0.3365	SlogP: -1.5914	Reactive groups: 0

Topological Properties
Globularity: 0.109907	Sterimol/B1: 3.49201	Sterimol/B2: 3.53017	Sterimol/B3: 4.17677
Sterimol/B4: 5.78695	Sterimol/L: 14.4306

Surface and Volume Properties
Accessible surface: 477.317	Positive charged surface: 410.433	Negative charged surface: 66.8841	Volume: 226.25
Hydrophobic surface: 322.319	Hydrophilic surface: 154.998

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02322442
NCID-ZINC01690091