MMsINC Database Search


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MMsINC code: MMs03764768

Type: Neutral
Formula: C₁₅H₂₀NO₅-

SMILES:

O1C2C(OC(OC)C([NH-])C2O)COC1(C)c1ccccc1

InChI:

InChI=1/C15H20NO5/c1-15(9-6-4-3-5-7-9)19-8-10-13(21-15)12(17)11(16)14(18-2)20-10/h3-7,10-14,16-17H,8H2,1-2H3/q-1/t10-,11+,12-,13-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.026 kcal/mol

Physical Properties
Molecular Weight: 294.327 g/mol	logS: -2.00379	SlogP: 0.9699	Reactive groups: 0

Topological Properties
Globularity: 0.293139	Sterimol/B1: 2.33289	Sterimol/B2: 3.29082	Sterimol/B3: 5.92777
Sterimol/B4: 6.66435	Sterimol/L: 12.587

Surface and Volume Properties
Accessible surface: 507.513	Positive charged surface: 370.146	Negative charged surface: 137.367	Volume: 274.25
Hydrophobic surface: 385.502	Hydrophilic surface: 122.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 6

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.