MMsINC Database Search


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MMsINC code: MMs00014452

Type: Neutral
Formula: C₈H₁₅NO₄

SMILES:

OC(=O)C(N)CCCCCC(O)=O

InChI:

InChI=1/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6063 kcal/mol

Physical Properties
Molecular Weight: 189.211 g/mol	logS: -0.27603	SlogP: 0.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0516259	Sterimol/B1: 2.64278	Sterimol/B2: 2.73002	Sterimol/B3: 3.18263
Sterimol/B4: 4.21112	Sterimol/L: 14.532

Surface and Volume Properties
Accessible surface: 408.879	Positive charged surface: 278.533	Negative charged surface: 130.346	Volume: 180.875
Hydrophobic surface: 165.8	Hydrophilic surface: 243.079

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

MMs00014453
ACROSORGANICS-ZINC02567644