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NCID-ZINC04915553

MMsINC code: MMs02415719

Type: Ionized
Formula: C₇H₁₆NO₃+

SMILES:

OC1CCC([NH2+]C1CO)CO

InChI:

InChI=1/C7H15NO3/c9-3-5-1-2-7(11)6(4-10)8-5/h5-11H,1-4H2/p+1/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6971 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.209 g/mol	logS: 0.72215	SlogP: -2.5737	Reactive groups: 0

Topological Properties
Globularity: 0.188951	Sterimol/B1: 3.0313	Sterimol/B2: 3.08892	Sterimol/B3: 3.21915
Sterimol/B4: 5.89471	Sterimol/L: 9.67504

Surface and Volume Properties
Accessible surface: 350.364	Positive charged surface: 297.8	Negative charged surface: 52.5636	Volume: 158.375
Hydrophobic surface: 206.842	Hydrophilic surface: 143.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02415718
NCID-ZINC04915553