MMsINC Database Search


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MMsINC code: MMs02261859

Type: Neutral
Formula: C₉H₁₆N₂O₅

SMILES:

OC(=O)C(N)CCC(=O)NCCCC(O)=O

InChI:

InChI=1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0165 kcal/mol

Physical Properties
Molecular Weight: 232.236 g/mol	logS: 0.38647	SlogP: -0.8405	Reactive groups: 0

Topological Properties
Globularity: 0.0307932	Sterimol/B1: 2.69426	Sterimol/B2: 2.95582	Sterimol/B3: 3.3832
Sterimol/B4: 3.49878	Sterimol/L: 16.8302

Surface and Volume Properties
Accessible surface: 468.732	Positive charged surface: 325.195	Negative charged surface: 143.538	Volume: 211.75
Hydrophobic surface: 178.847	Hydrophilic surface: 289.885

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02261860
NCID-ZINC01611161