MMsINC Database Search


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MMsINC code: MMs02917940

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(NCc1ccc(cc1)C(=O)[O-])C1CCC1

InChI:

InChI=1/C13H15NO3/c15-12(10-2-1-3-10)14-8-9-4-6-11(7-5-9)13(16)17/h4-7,10H,1-3,8H2,(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)=26.0273 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.58494	SlogP: 0.7328	Reactive groups: 0

Topological Properties
Globularity: 0.079281	Sterimol/B1: 2.46603	Sterimol/B2: 3.29384	Sterimol/B3: 3.64627
Sterimol/B4: 4.96152	Sterimol/L: 15.4261

Surface and Volume Properties
Accessible surface: 473.322	Positive charged surface: 144.607	Negative charged surface: 160.769	Volume: 227.875
Hydrophobic surface: 335.894	Hydrophilic surface: 137.428

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:

MMs02917939
PUBCHEM-ZINC02758485