MMsINC Database Search


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MMsINC code: MMs03717911

Type: Neutral
Formula: C₁₄H₂₀N₂O₅

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1Nc1ccccc1

InChI:

InChI=1/C14H20N2O5/c1-8(18)15-11-13(20)12(19)10(7-17)21-14(11)16-9-5-3-2-4-6-9/h2-6,10-14,16-17,19-20H,7H2,1H3,(H,15,18)/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)=88.8168 kcal/mol

Physical Properties
Molecular Weight: 296.323 g/mol	logS: -0.92586	SlogP: -0.9578	Reactive groups: 0

Topological Properties
Globularity: 0.178273	Sterimol/B1: 2.52422	Sterimol/B2: 2.81265	Sterimol/B3: 5.30079
Sterimol/B4: 8.92275	Sterimol/L: 13.2832

Surface and Volume Properties
Accessible surface: 520.331	Positive charged surface: 346.76	Negative charged surface: 173.571	Volume: 273.25
Hydrophobic surface: 353.227	Hydrophilic surface: 167.104

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.