MMsINC Database Search


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MMsINC code: MMs00006646

Type: Tautomer
Formula: C₁₁H₁₃NO₃

SMILES:

O(C)c1ccccc1N/C(/O)=C/C(=O)C

InChI:

InChI=1/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-7,12,14H,1-2H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9044 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.80629	SlogP: 2.0955	Reactive groups: 1

Topological Properties
Globularity: 0.0591954	Sterimol/B1: 2.54852	Sterimol/B2: 4.01444	Sterimol/B3: 4.11231
Sterimol/B4: 5.52938	Sterimol/L: 13.1325

Surface and Volume Properties
Accessible surface: 430.762	Positive charged surface: 293.168	Negative charged surface: 137.594	Volume: 200.5
Hydrophobic surface: 341.693	Hydrophilic surface: 89.069

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00006645
ACROSORGANICS-ZINC00296041