MMsINC Database Search


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MMsINC code: MMs03757480

Type: Ionized
Formula: C₆H₁₃NO₃

SMILES:

OC1C[NH+](C)C(CO)C1[O-]

InChI:

InChI=1/C6H12NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-9H,2-3H2,1H3/q-1/p+1/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8713 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.92322	SlogP: -2.9644	Reactive groups: 0

Topological Properties
Globularity: 0.379211	Sterimol/B1: 2.23477	Sterimol/B2: 3.47465	Sterimol/B3: 3.9726
Sterimol/B4: 5.80299	Sterimol/L: 9.16561

Surface and Volume Properties
Accessible surface: 317.108	Positive charged surface: 249.959	Negative charged surface: 67.1491	Volume: 140
Hydrophobic surface: 172.266	Hydrophilic surface: 144.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	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:

MMs03757479
PUBCHEM-ZINC06481085