MMsINC Database Search


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MMsINC code: MMs03091331

Type: Neutral
Formula: C₇H₁₃NO₄

SMILES:

OC1C(O)C(O)C2NC1(O)CC2

InChI:

InChI=1/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4-,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2093 kcal/mol

Physical Properties
Molecular Weight: 175.184 g/mol	logS: 0.6955	SlogP: -2.4767	Reactive groups: 0

Topological Properties
Globularity: 0.573231	Sterimol/B1: 2.50653	Sterimol/B2: 2.71052	Sterimol/B3: 4.26541
Sterimol/B4: 5.85194	Sterimol/L: 8.45898

Surface and Volume Properties
Accessible surface: 327.646	Positive charged surface: 243.992	Negative charged surface: 83.654	Volume: 151
Hydrophobic surface: 138.383	Hydrophilic surface: 189.263

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.