MMsINC Database Search


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MMsINC code: MMs00504150

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C18H19NO3/c1-2-13-8-10-15(11-9-13)17(20)19-16(18(21)22)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1621 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.60581	SlogP: 1.33994	Reactive groups: 0

Topological Properties
Globularity: 0.0996061	Sterimol/B1: 3.61651	Sterimol/B2: 4.00938	Sterimol/B3: 5.4863
Sterimol/B4: 5.87046	Sterimol/L: 14.9937

Surface and Volume Properties
Accessible surface: 550.634	Positive charged surface: 310.19	Negative charged surface: 240.444	Volume: 295.875
Hydrophobic surface: 419.611	Hydrophilic surface: 131.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00504149
CHEMBLOCK-ZINC00317436