MMsINC Database Search


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MMsINC code: MMs02356067

Type: Neutral
Formula: C₁₀H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C10H17NO6/c1-6(2)3-7(10(16)17)11(4-8(12)13)5-9(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2245 kcal/mol

Physical Properties
Molecular Weight: 247.247 g/mol	logS: -1.03537	SlogP: -0.0431	Reactive groups: 0

Topological Properties
Globularity: 0.472232	Sterimol/B1: 3.08719	Sterimol/B2: 4.35114	Sterimol/B3: 5.70058
Sterimol/B4: 5.78738	Sterimol/L: 10.0881

Surface and Volume Properties
Accessible surface: 434.572	Positive charged surface: 279.127	Negative charged surface: 155.445	Volume: 221
Hydrophobic surface: 153.158	Hydrophilic surface: 281.414

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: no related molecules available.