MMsINC Database Search


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MMsINC code: MMs01996104

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

OC(CNCC(=O)[O-])Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C17H18N2O3/c20-12(9-18-10-17(21)22)11-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-8,12,18,20H,9-11H2,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4362 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -3.23616	SlogP: 0.7613	Reactive groups: 0

Topological Properties
Globularity: 0.0567914	Sterimol/B1: 2.86936	Sterimol/B2: 3.06862	Sterimol/B3: 3.71679
Sterimol/B4: 9.09077	Sterimol/L: 15.5854

Surface and Volume Properties
Accessible surface: 536.177	Positive charged surface: 298.141	Negative charged surface: 227.12	Volume: 285.875
Hydrophobic surface: 402.978	Hydrophilic surface: 133.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01996103
IFLAB-ZINC02700777