MMsINC Database Search


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MMsINC code: MMs02092714

Type: Tautomer
Formula: C₁₂H₁₃NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C(\O)/C)cc1)C

InChI:

InChI=1/C12H13NO4/c1-8(14)7-11(15)13-10-5-3-9(4-6-10)12(16)17-2/h3-7,14H,1-2H3,(H,13,15)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8298 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -2.15596	SlogP: 1.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0298129	Sterimol/B1: 2.17635	Sterimol/B2: 2.27305	Sterimol/B3: 3.72434
Sterimol/B4: 5.32856	Sterimol/L: 16.4292

Surface and Volume Properties
Accessible surface: 463.031	Positive charged surface: 295.92	Negative charged surface: 167.112	Volume: 220.25
Hydrophobic surface: 343.171	Hydrophilic surface: 119.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs02092710
KEYORGANICS-ZINC00166278