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KEYORGANICS-ZINC01671079

MMsINC code: MMs02109807

Type: Ionized
Formula: C₆H₁₀NO₂-

SMILES:

O=C([O-])C(N)(C)C1CC1

InChI:

InChI=1/C6H11NO2/c1-6(7,5(8)9)4-2-3-4/h4H,2-3,7H2,1H3,(H,8,9)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4503 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.151 g/mol	logS: -0.49411	SlogP: -1.1363	Reactive groups: 0

Topological Properties
Globularity: 0.379215	Sterimol/B1: 2.21807	Sterimol/B2: 3.4051	Sterimol/B3: 3.76955
Sterimol/B4: 5.37357	Sterimol/L: 8.07872

Surface and Volume Properties
Accessible surface: 302.235	Positive charged surface: 179.465	Negative charged surface: 122.77	Volume: 128.875
Hydrophobic surface: 135.552	Hydrophilic surface: 166.683

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

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:

MMs02109806
KEYORGANICS-ZINC01671079