MMsINC Database Search


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MMsINC code: MMs03317989

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C(n1c2c(nc1-c1ccccc1)cccc2)CCCC(=O)[O-]

InChI:

InChI=1/C18H16N2O3/c21-16(11-6-12-17(22)23)20-15-10-5-4-9-14(15)19-18(20)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6117 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.99346	SlogP: 2.2637	Reactive groups: 0

Topological Properties
Globularity: 0.0866658	Sterimol/B1: 2.097	Sterimol/B2: 3.61616	Sterimol/B3: 3.83298
Sterimol/B4: 9.43303	Sterimol/L: 15.4668

Surface and Volume Properties
Accessible surface: 544.51	Positive charged surface: 293.59	Negative charged surface: 250.92	Volume: 292.25
Hydrophobic surface: 398.763	Hydrophilic surface: 145.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03317988
PUBCHEM-ZINC05595080