MMsINC Database Search


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MMsINC code: MMs00013497

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6726 kcal/mol

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

Topological Properties
Globularity: 0.0501797	Sterimol/B1: 2.63653	Sterimol/B2: 2.78118	Sterimol/B3: 3.16261
Sterimol/B4: 4.16329	Sterimol/L: 14.5066

Surface and Volume Properties
Accessible surface: 412.374	Positive charged surface: 287.43	Negative charged surface: 124.943	Volume: 181.75
Hydrophobic surface: 169.264	Hydrophilic surface: 243.11

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

MMs00013498
ACROSORGANICS-ZINC02384796