MMsINC Database Search


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MMsINC code: MMs03209608

Type: Neutral
Formula: C₉H₁₄N₂O₅

SMILES:

OC(=O)C1N(CCC1)C(=O)C(N)CC(O)=O

InChI:

InChI=1/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.176 kcal/mol

Physical Properties
Molecular Weight: 230.22 g/mol	logS: 0.22554	SlogP: -1.136	Reactive groups: 0

Topological Properties
Globularity: 0.181307	Sterimol/B1: 2.37681	Sterimol/B2: 3.46962	Sterimol/B3: 3.95724
Sterimol/B4: 5.98617	Sterimol/L: 11.8383

Surface and Volume Properties
Accessible surface: 416.041	Positive charged surface: 283.362	Negative charged surface: 132.679	Volume: 198.625
Hydrophobic surface: 167.725	Hydrophilic surface: 248.316

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03209609
PUBCHEM-ZINC05134625