MMsINC Database Search


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MMsINC code: MMs03441761

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)NC(C(O)=O)C

InChI:

InChI=1/C12H16N2O4/c1-8(11(15)16)14-12(17)13-7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0396 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.74566	SlogP: 1.2339	Reactive groups: 1

Topological Properties
Globularity: 0.0657433	Sterimol/B1: 2.56068	Sterimol/B2: 3.10432	Sterimol/B3: 4.42645
Sterimol/B4: 5.72646	Sterimol/L: 16.1168

Surface and Volume Properties
Accessible surface: 502.757	Positive charged surface: 341.328	Negative charged surface: 161.429	Volume: 238.875
Hydrophobic surface: 312.507	Hydrophilic surface: 190.25

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03441762
PUBCHEM-ZINC05912624