MMsINC Database Search


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MMsINC code: MMs01418595

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O(C(=O)c1ccccc1)C(C(=O)NC(=O)NCC)C

InChI:

InChI=1/C13H16N2O4/c1-3-14-13(18)15-11(16)9(2)19-12(17)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,14,15,16,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1931 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.82213	SlogP: 1.0776	Reactive groups: 0

Topological Properties
Globularity: 0.0330555	Sterimol/B1: 2.54273	Sterimol/B2: 3.85623	Sterimol/B3: 4.16519
Sterimol/B4: 4.3978	Sterimol/L: 17.9774

Surface and Volume Properties
Accessible surface: 521.017	Positive charged surface: 324.274	Negative charged surface: 196.744	Volume: 251.625
Hydrophobic surface: 350.307	Hydrophilic surface: 170.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.