MMsINC Database Search


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MMsINC code: MMs03482370

Type: Neutral
Formula: C₇H₁₅NO₅

SMILES:

O(C)C1C(O)C(N)C(O)C(O)C1O

InChI:

InChI=1/C7H15NO5/c1-13-7-4(10)2(8)3(9)5(11)6(7)12/h2-7,9-12H,8H2,1H3/t2-,3-,4+,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2182 kcal/mol

Physical Properties
Molecular Weight: 193.199 g/mol	logS: 1.23678	SlogP: -3.2141	Reactive groups: 0

Topological Properties
Globularity: 0.1128	Sterimol/B1: 2.65272	Sterimol/B2: 3.15469	Sterimol/B3: 3.75745
Sterimol/B4: 5.59038	Sterimol/L: 10.492

Surface and Volume Properties
Accessible surface: 361.918	Positive charged surface: 288.211	Negative charged surface: 73.7077	Volume: 169.625
Hydrophobic surface: 157.295	Hydrophilic surface: 204.623

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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

MMs03482371
PUBCHEM-ZINC05998329