MMsINC Database Search


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MMsINC code: MMs02140732

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(NC1Cc2c(C1)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C13H15NO3/c15-12(5-6-13(16)17)14-11-7-9-3-1-2-4-10(9)8-11/h1-4,11H,5-8H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2756 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -1.79648	SlogP: -0.19996	Reactive groups: 0

Topological Properties
Globularity: 0.0332267	Sterimol/B1: 3.01054	Sterimol/B2: 3.01602	Sterimol/B3: 3.41831
Sterimol/B4: 4.46011	Sterimol/L: 16.2494

Surface and Volume Properties
Accessible surface: 459.649	Positive charged surface: 275.208	Negative charged surface: 184.441	Volume: 223
Hydrophobic surface: 319.48	Hydrophilic surface: 140.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02140731
MAYBRIDGE-ZINC00146589