MMsINC Database Search


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MMsINC code: MMs02308481

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1cc(ccc1C)C(C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-11(2)13-9-8-12(3)16(10-13)19-17(20)14-6-4-5-7-15(14)18(21)22/h4-11H,1-3H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5084 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -5.24955	SlogP: 2.73422	Reactive groups: 0

Topological Properties
Globularity: 0.0566423	Sterimol/B1: 2.35402	Sterimol/B2: 2.79155	Sterimol/B3: 4.45138
Sterimol/B4: 7.804	Sterimol/L: 15.2685

Surface and Volume Properties
Accessible surface: 537.804	Positive charged surface: 310.547	Negative charged surface: 227.257	Volume: 292.75
Hydrophobic surface: 412.294	Hydrophilic surface: 125.51

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:

MMs02308480
NCID-ZINC01672429