MMsINC Database Search


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MMsINC code: MMs00067157

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C13H15NO3/c1-2-9-3-5-11(6-4-9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6446 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.51365	SlogP: 0.35177	Reactive groups: 0

Topological Properties
Globularity: 0.0403256	Sterimol/B1: 2.26019	Sterimol/B2: 3.49189	Sterimol/B3: 3.94568
Sterimol/B4: 4.71082	Sterimol/L: 15.1934

Surface and Volume Properties
Accessible surface: 449.939	Positive charged surface: 265.283	Negative charged surface: 184.656	Volume: 224.375
Hydrophobic surface: 302.205	Hydrophilic surface: 147.734

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:

MMs00067156
ASINEX-ZINC00061922