MMsINC Database Search


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MMsINC code: MMs03085894

Type: Ionized
Formula: C₁₀H₂₂NO₄+

SMILES:

OC1C(O)C(O)C[NH+](CCCC)C1CO

InChI:

InChI=1/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/p+1/t7-,8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3879 kcal/mol

Physical Properties
Molecular Weight: 220.289 g/mol	logS: 0.15308	SlogP: -2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.14192	Sterimol/B1: 3.22987	Sterimol/B2: 3.62995	Sterimol/B3: 3.90669
Sterimol/B4: 5.35508	Sterimol/L: 12.6235

Surface and Volume Properties
Accessible surface: 433.143	Positive charged surface: 350.769	Negative charged surface: 82.3734	Volume: 219.5
Hydrophobic surface: 264.462	Hydrophilic surface: 168.681

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

MMs03085893
PUBCHEM-ZINC03957104