MMsINC Database Search


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MMsINC code: MMs03329515

Type: Tautomer
Formula: C₁₂H₁₃NO₄

SMILES:

OC(=O)c1ccc(cc1)CN/C(/O)=C/C(=O)C

InChI:

InChI=1/C12H13NO4/c1-8(14)6-11(15)13-7-9-2-4-10(5-3-9)12(16)17/h2-6,13,15H,7H2,1H3,(H,16,17)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2005 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.66935	SlogP: 1.7292	Reactive groups: 1

Topological Properties
Globularity: 0.0686073	Sterimol/B1: 2.42679	Sterimol/B2: 3.60215	Sterimol/B3: 3.78815
Sterimol/B4: 5.09351	Sterimol/L: 15.8935

Surface and Volume Properties
Accessible surface: 467.025	Positive charged surface: 276.437	Negative charged surface: 190.588	Volume: 219.25
Hydrophobic surface: 284.761	Hydrophilic surface: 182.264

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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:

MMs03329512
PUBCHEM-ZINC05631648