MMsINC Database Search


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MMsINC code: MMs02504887

Type: Ionized
Formula: C₆H₁₃NO₃

SMILES:

OC1C([O-])C([NH2+]CC1O)C

InChI:

InChI=1/C6H12NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-8,10H,2H2,1H3/q-1/p+1/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8052 kcal/mol

Physical Properties
Molecular Weight: 147.174 g/mol	logS: 0.72696	SlogP: -2.5272	Reactive groups: 0

Topological Properties
Globularity: 0.215944	Sterimol/B1: 2.87432	Sterimol/B2: 3.0887	Sterimol/B3: 4.06351
Sterimol/B4: 4.40631	Sterimol/L: 9.44221

Surface and Volume Properties
Accessible surface: 311.032	Positive charged surface: 226.471	Negative charged surface: 84.561	Volume: 138.75
Hydrophobic surface: 154.776	Hydrophilic surface: 156.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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:

MMs02504886
NCID-ZINC05837570