MMsINC Database Search


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MMsINC code: MMs02432747

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O(C(=O)C1N(C1)C(=O)CNC(=O)c1ccccc1)C

InChI:

InChI=1/C13H14N2O4/c1-19-13(18)10-8-15(10)11(16)7-14-12(17)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,17)/t10-,15?/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5554 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.1546	SlogP: -0.1998	Reactive groups: 1

Topological Properties
Globularity: 0.028836	Sterimol/B1: 2.49598	Sterimol/B2: 2.79008	Sterimol/B3: 4.12782
Sterimol/B4: 5.70202	Sterimol/L: 17.5789

Surface and Volume Properties
Accessible surface: 518.82	Positive charged surface: 329.711	Negative charged surface: 189.11	Volume: 245.875
Hydrophobic surface: 394.855	Hydrophilic surface: 123.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.