MMsINC Database Search


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MMsINC code: MMs03441770

Type: Ionized
Formula: C₁₂H₁₅N₂O₄-

SMILES:

O(C)c1ccccc1CNC(=O)NC(C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1063 kcal/mol

Physical Properties
Molecular Weight: 251.262 g/mol	logS: -2.00611	SlogP: -0.1008	Reactive groups: 1

Topological Properties
Globularity: 0.0915655	Sterimol/B1: 3.63891	Sterimol/B2: 3.70402	Sterimol/B3: 4.06239
Sterimol/B4: 5.92138	Sterimol/L: 14.18

Surface and Volume Properties
Accessible surface: 490.87	Positive charged surface: 309.744	Negative charged surface: 181.126	Volume: 237.375
Hydrophobic surface: 323.428	Hydrophilic surface: 167.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03441769
PUBCHEM-ZINC05912628