MMsINC Database Search


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MMsINC code: MMs02455488

Type: Neutral
Formula: C₇H₁₅NO₅

SMILES:

O1C(CO)C(O)C(OC)C(N)C1O

InChI:

InChI=1/C7H15NO5/c1-12-6-4(8)7(11)13-3(2-9)5(6)10/h3-7,9-11H,2,8H2,1H3/t3-,4-,5+,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2016 kcal/mol

Physical Properties
Molecular Weight: 193.199 g/mol	logS: 1.01087	SlogP: -2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.144465	Sterimol/B1: 2.24559	Sterimol/B2: 2.68012	Sterimol/B3: 3.70122
Sterimol/B4: 6.98843	Sterimol/L: 11.0362

Surface and Volume Properties
Accessible surface: 381.222	Positive charged surface: 307.772	Negative charged surface: 73.4493	Volume: 173.625
Hydrophobic surface: 177.645	Hydrophilic surface: 203.577

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02455489
NCID-ZINC05369398