MMsINC Database Search


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MMsINC code: MMs00009355

Type: Neutral
Formula: C₁₀H₁₇NO₆

SMILES:

O(C(C)(C)C)C(=O)NC(CCC(O)=O)C(O)=O

InChI:

InChI=1/C10H17NO6/c1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13/h6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8198 kcal/mol

Physical Properties
Molecular Weight: 247.247 g/mol	logS: -0.89693	SlogP: 0.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0819371	Sterimol/B1: 3.32959	Sterimol/B2: 3.54049	Sterimol/B3: 4.54486
Sterimol/B4: 5.64893	Sterimol/L: 13.3799

Surface and Volume Properties
Accessible surface: 476.958	Positive charged surface: 306.267	Negative charged surface: 170.691	Volume: 222.875
Hydrophobic surface: 202.03	Hydrophilic surface: 274.928

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

MMs00009356
ACROSORGANICS-ZINC01576247