MMsINC Database Search


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MMsINC code: MMs02333971

Type: Neutral
Formula: C₉H₂₁NO₂

SMILES:

O(CCCC(O)CNC(C)C)C

InChI:

InChI=1/C9H21NO2/c1-8(2)10-7-9(11)5-4-6-12-3/h8-11H,4-7H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.162 kcal/mol

Physical Properties
Molecular Weight: 175.272 g/mol	logS: -0.35554	SlogP: 0.7719	Reactive groups: 0

Topological Properties
Globularity: 0.0427708	Sterimol/B1: 2.13809	Sterimol/B2: 2.87128	Sterimol/B3: 3.02578
Sterimol/B4: 5.20352	Sterimol/L: 15.6631

Surface and Volume Properties
Accessible surface: 446.971	Positive charged surface: 367.653	Negative charged surface: 79.3178	Volume: 199.25
Hydrophobic surface: 340.738	Hydrophilic surface: 106.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02333972
NCID-ZINC01705414