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MMsINC code: MMs03018035

Type: Neutral
Formula: C₁₀H₁₉NO₄

SMILES:

OC(=O)CCC(N)CCCCCC(O)=O

InChI:

InChI=1/C10H19NO4/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h8H,1-7,11H2,(H,12,13)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.59149 kcal/mol

Physical Properties
Molecular Weight: 217.265 g/mol	logS: -0.35972	SlogP: 1.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0346063	Sterimol/B1: 2.77055	Sterimol/B2: 2.86728	Sterimol/B3: 3.0477
Sterimol/B4: 4.11019	Sterimol/L: 17.7755

Surface and Volume Properties
Accessible surface: 467.666	Positive charged surface: 333.096	Negative charged surface: 134.57	Volume: 215.625
Hydrophobic surface: 226.391	Hydrophilic surface: 241.275

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

MMs03018036
PUBCHEM-ZINC03591045