MMsINC Database Search


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MMsINC code: MMs03209606

Type: Neutral
Formula: C₁₁H₁₆N₂O₇

SMILES:

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

InChI:

InChI=1/C11H16N2O7/c14-8(13-3-1-2-7(13)11(19)20)4-12(5-9(15)16)6-10(17)18/h7H,1-6H2,(H,15,16)(H,17,18)(H,19,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0381 kcal/mol

Physical Properties
Molecular Weight: 288.256 g/mol	logS: -0.09491	SlogP: -1.4668	Reactive groups: 0

Topological Properties
Globularity: 0.164394	Sterimol/B1: 2.47286	Sterimol/B2: 3.6594	Sterimol/B3: 5.66397
Sterimol/B4: 6.04044	Sterimol/L: 12.0768

Surface and Volume Properties
Accessible surface: 491.91	Positive charged surface: 331.223	Negative charged surface: 160.687	Volume: 244.75
Hydrophobic surface: 213.71	Hydrophilic surface: 278.2

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs03209607
PUBCHEM-ZINC05134621