MMsINC Database Search


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MMsINC code: MMs01405879

Type: Tautomer
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NC(C(=O)[O-])C)c1cc(ccc1)C

InChI:

InChI=1/C11H13NO3/c1-7-4-3-5-9(6-7)10(13)12-8(2)11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9145 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.58843	SlogP: -0.13678	Reactive groups: 0

Topological Properties
Globularity: 0.0574	Sterimol/B1: 2.59002	Sterimol/B2: 2.85129	Sterimol/B3: 3.36778
Sterimol/B4: 5.53821	Sterimol/L: 13.6966

Surface and Volume Properties
Accessible surface: 422.27	Positive charged surface: 225.574	Negative charged surface: 196.695	Volume: 199.5
Hydrophobic surface: 284.047	Hydrophilic surface: 138.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01405878
ENAMINE-ZINC03379333