MMsINC Database Search


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MMsINC code: MMs03070464

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cccc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H17NO3/c1-2-22-16-10-6-4-8-13(16)18-14(11-17(20)21)12-7-3-5-9-15(12)19-18/h3-10,19H,2,11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5844 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.73887	SlogP: 2.52597	Reactive groups: 0

Topological Properties
Globularity: 0.15198	Sterimol/B1: 2.22901	Sterimol/B2: 2.55337	Sterimol/B3: 4.78696
Sterimol/B4: 9.39178	Sterimol/L: 13.8491

Surface and Volume Properties
Accessible surface: 514.161	Positive charged surface: 288.349	Negative charged surface: 221.523	Volume: 288.875
Hydrophobic surface: 397.394	Hydrophilic surface: 116.767

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:

MMs03070463
PUBCHEM-ZINC03752821