MMsINC Database Search


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MMsINC code: MMs03038988

Type: Ionized
Formula: C₁₁H₁₄NO₃-

SMILES:

O(C)c1ccc(C(N)C(=O)[O-])c(C)c1C

InChI:

InChI=1/C11H15NO3/c1-6-7(2)9(15-3)5-4-8(6)10(12)11(13)14/h4-5,10H,12H2,1-3H3,(H,13,14)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.516 kcal/mol

Physical Properties
Molecular Weight: 208.237 g/mol	logS: -1.99086	SlogP: 0.15724	Reactive groups: 0

Topological Properties
Globularity: 0.083857	Sterimol/B1: 2.31344	Sterimol/B2: 3.20036	Sterimol/B3: 3.8996
Sterimol/B4: 6.23364	Sterimol/L: 11.7821

Surface and Volume Properties
Accessible surface: 411.462	Positive charged surface: 262.697	Negative charged surface: 148.765	Volume: 205.375
Hydrophobic surface: 281.443	Hydrophilic surface: 130.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03038987
PUBCHEM-ZINC03676841