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NCID-ZINC01702623

MMsINC code: MMs02331894

Type: Ionized
Formula: C₆H₁₂NO₃-

SMILES:

O=C([O-])C(NO)C(C)(C)C

InChI:

InChI=1/C6H13NO3/c1-6(2,3)4(7-10)5(8)9/h4,7,10H,1-3H3,(H,8,9)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.723 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.166 g/mol	logS: -0.2741	SlogP: -0.8702	Reactive groups: 0

Topological Properties
Globularity: 0.4892	Sterimol/B1: 2.83846	Sterimol/B2: 3.38225	Sterimol/B3: 3.46826
Sterimol/B4: 4.88286	Sterimol/L: 8.35205

Surface and Volume Properties
Accessible surface: 306.333	Positive charged surface: 172.78	Negative charged surface: 133.553	Volume: 141.75
Hydrophobic surface: 138.21	Hydrophilic surface: 168.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02331893
NCID-ZINC01702623