MMsINC Database Search


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MMsINC code: MMs02343884

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NC(CC)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H13NO3/c1-2-9(11(14)15)12-10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5558 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.31628	SlogP: -0.0551	Reactive groups: 0

Topological Properties
Globularity: 0.12428	Sterimol/B1: 2.19924	Sterimol/B2: 2.32029	Sterimol/B3: 4.52163
Sterimol/B4: 6.01596	Sterimol/L: 12.5059

Surface and Volume Properties
Accessible surface: 416.698	Positive charged surface: 222.352	Negative charged surface: 194.346	Volume: 200.5
Hydrophobic surface: 283.927	Hydrophilic surface: 132.771

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:

MMs02343883
NCID-ZINC01718563