MMsINC Database Search


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MMsINC code: MMs03757476

Type: Neutral
Formula: C₇H₁₅NO₄

SMILES:

OC1C(O)C(O)CN(C)C1CO

InChI:

InChI=1/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.166 kcal/mol

Physical Properties
Molecular Weight: 177.2 g/mol	logS: 1.17289	SlogP: -2.6246	Reactive groups: 0

Topological Properties
Globularity: 0.234054	Sterimol/B1: 2.51487	Sterimol/B2: 2.84321	Sterimol/B3: 3.61053
Sterimol/B4: 6.00415	Sterimol/L: 9.41954

Surface and Volume Properties
Accessible surface: 352.881	Positive charged surface: 300.554	Negative charged surface: 52.3269	Volume: 163.625
Hydrophobic surface: 184.11	Hydrophilic surface: 168.771

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.