MMsINC Database Search


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MMsINC code: MMs01012761

Type: Ionized
Formula: C₁₇H₁₅N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cc(cc2)C)c1-n1cccc1)CC(=O)C

InChI:

InChI=1/C17H16N2O3/c1-11-5-6-14-13(9-11)15(18-7-3-4-8-18)16(17(21)22)19(14)10-12(2)20/h3-9H,10H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9486 kcal/mol

Physical Properties
Molecular Weight: 295.318 g/mol	logS: -2.92528	SlogP: 1.95932	Reactive groups: 1

Topological Properties
Globularity: 0.116225	Sterimol/B1: 2.31172	Sterimol/B2: 3.6267	Sterimol/B3: 3.63099
Sterimol/B4: 9.62018	Sterimol/L: 12.9544

Surface and Volume Properties
Accessible surface: 504.985	Positive charged surface: 239.218	Negative charged surface: 261.028	Volume: 283.75
Hydrophobic surface: 374.392	Hydrophilic surface: 130.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01012760
CHEMDIV-ZINC06749998