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IBS-ZINC03099911

MMsINC code: MMs01870484

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.95655 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: 0.272895	Sterimol/B1: 2.81754	Sterimol/B2: 3.5706	Sterimol/B3: 3.66543
Sterimol/B4: 3.97533	Sterimol/L: 9.13763

Surface and Volume Properties
Accessible surface: 316.004	Positive charged surface: 238.228	Negative charged surface: 77.7757	Volume: 141.25
Hydrophobic surface: 203.535	Hydrophilic surface: 112.469

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:

MMs01870483
IBS-ZINC03099911