MMsINC Database Search


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MMsINC code: MMs01437970

Type: Neutral
Formula: C₁₅H₁₈N₂O₆

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C)CC(=O)NC(OCC)=O

InChI:

InChI=1/C15H18N2O6/c1-3-22-15(21)17-12(18)9-23-14(20)10(2)16-13(19)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,16,19)(H,17,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2043 kcal/mol

Physical Properties
Molecular Weight: 322.317 g/mol	logS: -3.2303	SlogP: 0.6208	Reactive groups: 0

Topological Properties
Globularity: 0.0168373	Sterimol/B1: 2.74343	Sterimol/B2: 3.49281	Sterimol/B3: 3.78223
Sterimol/B4: 5.02658	Sterimol/L: 21.5852

Surface and Volume Properties
Accessible surface: 607.127	Positive charged surface: 378.939	Negative charged surface: 228.188	Volume: 294.625
Hydrophobic surface: 393.471	Hydrophilic surface: 213.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.