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NCID-ZINC01562150

MMsINC code: MMs02224172

Type: Ionized
Formula: C₇H₁₆NO₂+

SMILES:

OC(CO)C1[NH2+]CCCC1

InChI:

InChI=1/C7H15NO2/c9-5-7(10)6-3-1-2-4-8-6/h6-10H,1-5H2/p+1/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4183 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.21 g/mol	logS: 0.31784	SlogP: -1.5445	Reactive groups: 0

Topological Properties
Globularity: 0.153474	Sterimol/B1: 2.71923	Sterimol/B2: 2.79671	Sterimol/B3: 3.66587
Sterimol/B4: 4.85955	Sterimol/L: 11.0921

Surface and Volume Properties
Accessible surface: 343.526	Positive charged surface: 294.966	Negative charged surface: 48.5597	Volume: 152.875
Hydrophobic surface: 231.853	Hydrophilic surface: 111.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02224171
NCID-ZINC01562150