MMsINC Database Search


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MMsINC code: MMs02763455

Type: Ionized
Formula: C₁₉H₂₂NO₃-

SMILES:

O1CCCC1Cn1c(ccc1CCC(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C19H23NO3/c1-14-4-6-15(7-5-14)18-10-8-16(9-11-19(21)22)20(18)13-17-3-2-12-23-17/h4-8,10,17H,2-3,9,11-13H2,1H3,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6604 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -3.61239	SlogP: 2.59139	Reactive groups: 0

Topological Properties
Globularity: 0.13947	Sterimol/B1: 3.53482	Sterimol/B2: 4.33601	Sterimol/B3: 4.56639
Sterimol/B4: 6.64522	Sterimol/L: 15.6417

Surface and Volume Properties
Accessible surface: 575.909	Positive charged surface: 378.688	Negative charged surface: 197.221	Volume: 317.625
Hydrophobic surface: 471.214	Hydrophilic surface: 104.695

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:

MMs02763454
PUBCHEM-ZINC01066796