MMsINC Database Search


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MMsINC code: MMs00017560

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

OC(=O)C1C(C1C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5474 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -0.95916	SlogP: 0.5127	Reactive groups: 0

Topological Properties
Globularity: 0.273958	Sterimol/B1: 3.44919	Sterimol/B2: 4.23784	Sterimol/B3: 4.84181
Sterimol/B4: 5.47625	Sterimol/L: 11.1218

Surface and Volume Properties
Accessible surface: 439.902	Positive charged surface: 256.991	Negative charged surface: 182.911	Volume: 214.875
Hydrophobic surface: 214.59	Hydrophilic surface: 225.312

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00017561
ACROSORGANICS-ZINC04262475