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MMsINC code: MMs02276109

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

OC(=O)C(N)C(CCCC)CC(O)=O

InChI:

InChI=1/C9H17NO4/c1-2-3-4-6(5-7(11)12)8(10)9(13)14/h6,8H,2-5,10H2,1H3,(H,11,12)(H,13,14)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2918 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -1.1047	SlogP: 0.6794	Reactive groups: 0

Topological Properties
Globularity: 0.177722	Sterimol/B1: 3.32875	Sterimol/B2: 3.39773	Sterimol/B3: 3.78423
Sterimol/B4: 4.33753	Sterimol/L: 13.0635

Surface and Volume Properties
Accessible surface: 406.882	Positive charged surface: 292.53	Negative charged surface: 114.352	Volume: 193.375
Hydrophobic surface: 178.967	Hydrophilic surface: 227.915

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02276110
NCID-ZINC01631049