MMsINC Database Search


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MMsINC code: MMs03715677

Type: Ionized
Formula: C₁₀H₂₂NO₅+

SMILES:

O1C(C[NH2+]C(CC)CO)C(O)C(O)C1CO

InChI:

InChI=1/C10H21NO5/c1-2-6(4-12)11-3-7-9(14)10(15)8(5-13)16-7/h6-15H,2-5H2,1H3/p+1/t6-,7-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3132 kcal/mol

Physical Properties
Molecular Weight: 236.288 g/mol	logS: 0.65661	SlogP: -3.1978	Reactive groups: 0

Topological Properties
Globularity: 0.129977	Sterimol/B1: 2.31892	Sterimol/B2: 3.42486	Sterimol/B3: 4.99819
Sterimol/B4: 5.96328	Sterimol/L: 12.7605

Surface and Volume Properties
Accessible surface: 467.854	Positive charged surface: 371.491	Negative charged surface: 96.3636	Volume: 229.25
Hydrophobic surface: 271.527	Hydrophilic surface: 196.327

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Parent related molecule:

MMs03715676
PUBCHEM-ZINC06412510