MMsINC Database Search


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MMsINC code: MMs02227686

Type: Ionized
Formula: C₁₃H₁₈NO₃-

SMILES:

O(CCCCCC)c1cc(N)ccc1C(=O)[O-]

InChI:

InChI=1/C13H19NO3/c1-2-3-4-5-8-17-12-9-10(14)6-7-11(12)13(15)16/h6-7,9H,2-5,8,14H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.184 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -3.46063	SlogP: 1.5914	Reactive groups: 0

Topological Properties
Globularity: 0.0326251	Sterimol/B1: 3.01582	Sterimol/B2: 3.22281	Sterimol/B3: 4.33968
Sterimol/B4: 5.62465	Sterimol/L: 15.9699

Surface and Volume Properties
Accessible surface: 494.239	Positive charged surface: 333.895	Negative charged surface: 160.344	Volume: 241.25
Hydrophobic surface: 326.326	Hydrophilic surface: 167.913

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:

MMs02227685
NCID-ZINC01566366