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IBS-ZINC05353319

MMsINC code: MMs01944168

Type: Ionized
Formula: C₇H₁₄NO+

SMILES:

O=C1CC([NH2+]CC1C)C

InChI:

InChI=1/C7H13NO/c1-5-4-8-6(2)3-7(5)9/h5-6,8H,3-4H2,1-2H3/p+1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.23179 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.195 g/mol	logS: -0.1061	SlogP: -0.4528	Reactive groups: 0

Topological Properties
Globularity: 0.13078	Sterimol/B1: 2.95321	Sterimol/B2: 2.96637	Sterimol/B3: 3.56093
Sterimol/B4: 3.99566	Sterimol/L: 9.85837

Surface and Volume Properties
Accessible surface: 322.234	Positive charged surface: 248.341	Negative charged surface: 73.8934	Volume: 141.25
Hydrophobic surface: 208.599	Hydrophilic surface: 113.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01944167
IBS-ZINC05353319