MMsINC Database Search


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MMsINC code: MMs00314076

Type: Neutral
Formula: C₉H₁₄N₂O₄

SMILES:

O=C1N(CCC)C(=O)NC1CCC(O)=O

InChI:

InChI=1/C9H14N2O4/c1-2-5-11-8(14)6(10-9(11)15)3-4-7(12)13/h6H,2-5H2,1H3,(H,10,15)(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.5221 kcal/mol

Physical Properties
Molecular Weight: 214.221 g/mol	logS: -0.643	SlogP: 0.1816	Reactive groups: 0

Topological Properties
Globularity: 0.0815828	Sterimol/B1: 2.83078	Sterimol/B2: 2.99386	Sterimol/B3: 4.23091
Sterimol/B4: 4.80125	Sterimol/L: 13.9157

Surface and Volume Properties
Accessible surface: 425.592	Positive charged surface: 280.297	Negative charged surface: 145.295	Volume: 195.5
Hydrophobic surface: 200.764	Hydrophilic surface: 224.828

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00314077
ASINEX-ZINC04169252