MMsINC Database Search


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MMsINC code: MMs00716306

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

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

InChI:

InChI=1/C13H17NO3/c1-10-5-7-11(8-6-10)9-14-12(15)3-2-4-13(16)17/h5-8H,2-4,9H2,1H3,(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)=17.2841 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.22683	SlogP: 0.79782	Reactive groups: 0

Topological Properties
Globularity: 0.0571187	Sterimol/B1: 2.42289	Sterimol/B2: 3.62212	Sterimol/B3: 3.68263
Sterimol/B4: 5.00989	Sterimol/L: 17.2186

Surface and Volume Properties
Accessible surface: 494.897	Positive charged surface: 302.397	Negative charged surface: 192.5	Volume: 235.125
Hydrophobic surface: 344.142	Hydrophilic surface: 150.755

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:

MMs00716305
CHEMBRIDGE-ZINC02774149