MMsINC Database Search


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MMsINC code: MMs02266810

Type: Neutral
Formula: C₉H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C9H16N2O5/c1-5(8(13)14)4-11-7(12)3-2-6(10)9(15)16/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8774 kcal/mol

Physical Properties
Molecular Weight: 232.236 g/mol	logS: 0.38647	SlogP: -0.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0371349	Sterimol/B1: 2.2609	Sterimol/B2: 2.58577	Sterimol/B3: 3.20406
Sterimol/B4: 4.95892	Sterimol/L: 15.6298

Surface and Volume Properties
Accessible surface: 464.649	Positive charged surface: 312.709	Negative charged surface: 151.94	Volume: 212.5
Hydrophobic surface: 165.465	Hydrophilic surface: 299.184

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02266811
NCID-ZINC01617796