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MMsINC code: MMs03201437

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

OC(=O)C(N)CCCCCCC(O)=O

InChI:

InChI=1/C9H17NO4/c10-7(9(13)14)5-3-1-2-4-6-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.21 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.79125	SlogP: 0.8235	Reactive groups: 0

Topological Properties
Globularity: 0.0415498	Sterimol/B1: 2.59751	Sterimol/B2: 2.96559	Sterimol/B3: 3.04612
Sterimol/B4: 4.01876	Sterimol/L: 15.6874

Surface and Volume Properties
Accessible surface: 441.822	Positive charged surface: 312.418	Negative charged surface: 129.404	Volume: 199
Hydrophobic surface: 199.357	Hydrophilic surface: 242.465

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03201438
PUBCHEM-ZINC05113048