MMsINC Database Search


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MMsINC code: MMs02497544

Type: Ionized
Formula: C₁₁H₂₃NO₅

SMILES:

OC1C(O)C([NH+](CCCC)C(CO)C1O)C[O-]

InChI:

InChI=1/C11H22NO5/c1-2-3-4-12-7(5-13)9(15)11(17)10(16)8(12)6-14/h7-11,13,15-17H,2-6H2,1H3/q-1/p+1/t7-,8-,9+,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7989 kcal/mol

Physical Properties
Molecular Weight: 249.307 g/mol	logS: 0.2841	SlogP: -3.0723	Reactive groups: 0

Topological Properties
Globularity: 0.150552	Sterimol/B1: 2.58139	Sterimol/B2: 4.24605	Sterimol/B3: 4.83477
Sterimol/B4: 5.21199	Sterimol/L: 13.2268

Surface and Volume Properties
Accessible surface: 442.77	Positive charged surface: 312.8	Negative charged surface: 129.969	Volume: 239.25
Hydrophobic surface: 252.149	Hydrophilic surface: 190.621

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 1
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02497543
NCID-ZINC05783624