MMsINC Database Search


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MMsINC code: MMs00834935

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1c(cccc1CC)CC

InChI:

InChI=1/C15H19NO3/c1-3-10-6-5-7-11(4-2)14(10)16-9-12(15(18)19)8-13(16)17/h5-7,12H,3-4,8-9H2,1-2H3,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8913 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -2.87589	SlogP: 0.91414	Reactive groups: 0

Topological Properties
Globularity: 0.210401	Sterimol/B1: 2.46919	Sterimol/B2: 3.35827	Sterimol/B3: 4.97352
Sterimol/B4: 8.84357	Sterimol/L: 13.0528

Surface and Volume Properties
Accessible surface: 468.421	Positive charged surface: 269.474	Negative charged surface: 198.946	Volume: 258.875
Hydrophobic surface: 317.889	Hydrophilic surface: 150.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00834934
CHEMDIV-ZINC00151459