MMsINC Database Search


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MMsINC code: MMs03945196

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(N(C(C(=O)[O-])c1ccccc1)C)C

InChI:

InChI=1/C11H13NO3/c1-8(13)12(2)10(11(14)15)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1247 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.68867	SlogP: 0.0514	Reactive groups: 0

Topological Properties
Globularity: 0.214683	Sterimol/B1: 2.90522	Sterimol/B2: 2.92726	Sterimol/B3: 4.95686
Sterimol/B4: 6.03066	Sterimol/L: 11.3804

Surface and Volume Properties
Accessible surface: 403.473	Positive charged surface: 218.198	Negative charged surface: 185.275	Volume: 200.625
Hydrophobic surface: 296.197	Hydrophilic surface: 107.276

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03945195
TIMTEC-ZINC00047532