MMsINC Database Search


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MMsINC code: MMs02497572

Type: Neutral
Formula: C₁₂H₂₃NO₃

SMILES:

OC1C2N(CC(O)C2O)CCC1CCCC

InChI:

InChI=1/C12H23NO3/c1-2-3-4-8-5-6-13-7-9(14)12(16)10(13)11(8)15/h8-12,14-16H,2-7H2,1H3/t8-,9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9816 kcal/mol

Physical Properties
Molecular Weight: 229.32 g/mol	logS: -1.32946	SlogP: -0.0366	Reactive groups: 0

Topological Properties
Globularity: 0.13154	Sterimol/B1: 2.91643	Sterimol/B2: 3.17965	Sterimol/B3: 4.72177
Sterimol/B4: 5.24388	Sterimol/L: 13.9179

Surface and Volume Properties
Accessible surface: 452.23	Positive charged surface: 373.38	Negative charged surface: 78.8494	Volume: 234.25
Hydrophobic surface: 306.706	Hydrophilic surface: 145.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02497573
NCID-ZINC05784388