MMsINC Database Search


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MMsINC code: MMs00484019

Type: Neutral
Formula: C₁₁H₁₉NO₅

SMILES:

OC(=O)C(NC(=O)CCCC(O)=O)CC(C)C

InChI:

InChI=1/C11H19NO5/c1-7(2)6-8(11(16)17)12-9(13)4-3-5-10(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8379 kcal/mol

Physical Properties
Molecular Weight: 245.275 g/mol	logS: -1.27982	SlogP: 0.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0796551	Sterimol/B1: 2.52957	Sterimol/B2: 2.5689	Sterimol/B3: 4.13784
Sterimol/B4: 7.30457	Sterimol/L: 15.3562

Surface and Volume Properties
Accessible surface: 493.276	Positive charged surface: 327.191	Negative charged surface: 166.085	Volume: 234.125
Hydrophobic surface: 233.876	Hydrophilic surface: 259.4

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00484020
BACHEM-ZINC02560914