MMsINC Database Search


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MMsINC code: MMs03329376

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(Nc1ccc(cc1)CCC(=O)[O-])C(C)=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.332 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.27339	SlogP: 0.88367	Reactive groups: 0

Topological Properties
Globularity: 0.0294161	Sterimol/B1: 2.54041	Sterimol/B2: 2.9405	Sterimol/B3: 3.30982
Sterimol/B4: 4.94182	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 474.54	Positive charged surface: 250.97	Negative charged surface: 223.57	Volume: 231.25
Hydrophobic surface: 304.754	Hydrophilic surface: 169.786

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:

MMs03329375
PUBCHEM-ZINC05631441