MMsINC Database Search


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MMsINC code: MMs02204432

Type: Neutral
Formula: C₁₄H₂₁NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1cc(OC)c(cc1)C

InChI:

InChI=1/C14H21NO6/c1-7-3-4-8(5-9(7)20-2)15-14-13(19)12(18)11(17)10(6-16)21-14/h3-5,10-19H,6H2,1-2H3/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)=118.442 kcal/mol

Physical Properties
Molecular Weight: 299.323 g/mol	logS: -0.75424	SlogP: -0.78458	Reactive groups: 0

Topological Properties
Globularity: 0.193931	Sterimol/B1: 3.12568	Sterimol/B2: 3.76756	Sterimol/B3: 4.97806
Sterimol/B4: 5.69697	Sterimol/L: 13.9599

Surface and Volume Properties
Accessible surface: 535.745	Positive charged surface: 407.648	Negative charged surface: 128.096	Volume: 276.375
Hydrophobic surface: 353.608	Hydrophilic surface: 182.137

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.