MMsINC Database Search


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MMsINC code: MMs03131111

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(OC)=O)CO)C

InChI:

InChI=1/C15H20N2O6/c1-10(13(19)17-12(8-18)14(20)22-2)16-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,12,18H,8-9H2,1-2H3,(H,16,21)(H,17,19)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.785 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -2.31324	SlogP: 0.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0388497	Sterimol/B1: 2.04824	Sterimol/B2: 3.24552	Sterimol/B3: 3.56958
Sterimol/B4: 6.44595	Sterimol/L: 20.0399

Surface and Volume Properties
Accessible surface: 613.873	Positive charged surface: 418.457	Negative charged surface: 195.416	Volume: 302.5
Hydrophobic surface: 420.349	Hydrophilic surface: 193.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.