MMsINC Database Search


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MMsINC code: MMs02383562

Type: Neutral
Formula: C₁₄H₂₁NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1ccc(OCC)cc1

InChI:

InChI=1/C14H21NO6/c1-2-20-9-5-3-8(4-6-9)15-14-13(19)12(18)11(17)10(7-16)21-14/h3-6,10-19H,2,7H2,1H3/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)=111.716 kcal/mol

Physical Properties
Molecular Weight: 299.323 g/mol	logS: -0.92098	SlogP: -0.7029	Reactive groups: 0

Topological Properties
Globularity: 0.0945983	Sterimol/B1: 3.67994	Sterimol/B2: 4.57919	Sterimol/B3: 4.63256
Sterimol/B4: 5.39725	Sterimol/L: 15.7607

Surface and Volume Properties
Accessible surface: 543.18	Positive charged surface: 391.664	Negative charged surface: 151.516	Volume: 276.125
Hydrophobic surface: 333.255	Hydrophilic surface: 209.925

Pharmacophoric Properties
Hydrogen bond donors: 5	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.