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NCID-ZINC01562152

MMsINC code: MMs02224176

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)=25.9685 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: 0.110211	Sterimol/B1: 2.58094	Sterimol/B2: 2.71518	Sterimol/B3: 3.17425
Sterimol/B4: 4.90042	Sterimol/L: 11.0699

Surface and Volume Properties
Accessible surface: 344.777	Positive charged surface: 292.416	Negative charged surface: 52.3612	Volume: 153.5
Hydrophobic surface: 225.685	Hydrophilic surface: 119.092

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:

MMs02224175
NCID-ZINC01562152