MMsINC Database Search


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MMsINC code: MMs02232003

Type: Neutral
Formula: C₇H₁₅NO₃

SMILES:

O(C(=O)C(C(O)C(N)C)C)C

InChI:

InChI=1/C7H15NO3/c1-4(7(10)11-3)6(9)5(2)8/h4-6,9H,8H2,1-3H3/t4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.176 kcal/mol

Physical Properties
Molecular Weight: 161.201 g/mol	logS: 0.10157	SlogP: -0.4964	Reactive groups: 0

Topological Properties
Globularity: 0.125201	Sterimol/B1: 2.03845	Sterimol/B2: 2.98457	Sterimol/B3: 3.62731
Sterimol/B4: 5.34717	Sterimol/L: 12.0702

Surface and Volume Properties
Accessible surface: 362.624	Positive charged surface: 278.602	Negative charged surface: 84.0219	Volume: 163.375
Hydrophobic surface: 217.113	Hydrophilic surface: 145.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02232004
NCID-ZINC01572164