MMsINC Database Search


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MMsINC code: MMs02497543

Type: Neutral
Formula: C₁₁H₂₃NO₅

SMILES:

OC1C(O)C(N(CCCC)C(CO)C1O)CO

InChI:

InChI=1/C11H23NO5/c1-2-3-4-12-7(5-13)9(15)11(17)10(16)8(12)6-14/h7-11,13-17H,2-6H2,1H3/t7-,8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.82 kcal/mol

Physical Properties
Molecular Weight: 249.307 g/mol	logS: 0.33123	SlogP: -2.0934	Reactive groups: 0

Topological Properties
Globularity: 0.173851	Sterimol/B1: 2.63201	Sterimol/B2: 4.0927	Sterimol/B3: 4.1405
Sterimol/B4: 6.05039	Sterimol/L: 13.0749

Surface and Volume Properties
Accessible surface: 457.347	Positive charged surface: 374.366	Negative charged surface: 82.9808	Volume: 237.125
Hydrophobic surface: 245.065	Hydrophilic surface: 212.282

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02497544
NCID-ZINC05783624