MMsINC Database Search


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MMsINC code: MMs00097569

Type: Neutral
Formula: C₁₄H₂₅NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1CCCCC1

InChI:

InChI=1/C14H25NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h9-14,16,18-19H,2-7H2,1H3,(H,15,17)/t10-,11-,12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7564 kcal/mol

Physical Properties
Molecular Weight: 303.355 g/mol	logS: -0.94884	SlogP: -0.7206	Reactive groups: 0

Topological Properties
Globularity: 0.136168	Sterimol/B1: 2.11073	Sterimol/B2: 3.39403	Sterimol/B3: 4.0524
Sterimol/B4: 10.5605	Sterimol/L: 13.2621

Surface and Volume Properties
Accessible surface: 540.292	Positive charged surface: 412.358	Negative charged surface: 127.934	Volume: 286.125
Hydrophobic surface: 375.212	Hydrophilic surface: 165.08

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.