MMsINC Database Search


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MMsINC code: MMs00001310

Type: Ionized
Formula: C₁₃H₁₈NO₃-

SMILES:

O(CCCCC)c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C13H19NO3/c1-2-3-4-9-17-11-7-5-10(6-8-11)12(14)13(15)16/h5-8,12H,2-4,9,14H2,1H3,(H,15,16)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2449 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -2.91589	SlogP: 1.1008	Reactive groups: 0

Topological Properties
Globularity: 0.029957	Sterimol/B1: 3.09246	Sterimol/B2: 3.35712	Sterimol/B3: 4.01718
Sterimol/B4: 5.09721	Sterimol/L: 16.7756

Surface and Volume Properties
Accessible surface: 498.831	Positive charged surface: 318.701	Negative charged surface: 180.13	Volume: 242.5
Hydrophobic surface: 337.663	Hydrophilic surface: 161.168

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

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:

MMs00001309
ACDBLOCKS-ZINC03676962