MMsINC Database Search


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MMsINC code: MMs00846148

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(Nc1ccccc1C)CCCC(=O)[O-]

InChI:

InChI=1/C12H15NO3/c1-9-5-2-3-6-10(9)13-11(14)7-4-8-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6467 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -1.96934	SlogP: 0.85372	Reactive groups: 0

Topological Properties
Globularity: 0.0165194	Sterimol/B1: 2.07807	Sterimol/B2: 2.38024	Sterimol/B3: 2.38041
Sterimol/B4: 6.74263	Sterimol/L: 15.6427

Surface and Volume Properties
Accessible surface: 451.036	Positive charged surface: 259.517	Negative charged surface: 191.52	Volume: 218.625
Hydrophobic surface: 320.328	Hydrophilic surface: 130.708

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:

MMs00846147
CHEMDIV-ZINC00249023