MMsINC Database Search


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MMsINC code: MMs02254392

Type: Ionized
Formula: C₁₈H₁₀NO₂-

SMILES:

O=C([O-])c1c2c(c3c(c1)c1c(nc3)cccc1)cccc2

InChI:

InChI=1/C18H11NO2/c20-18(21)15-9-14-13-7-3-4-8-17(13)19-10-16(14)12-6-2-1-5-11(12)15/h1-10H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0093 kcal/mol

Physical Properties
Molecular Weight: 272.283 g/mol	logS: -5.95903	SlogP: 2.9047	Reactive groups: 0

Topological Properties
Globularity: 0.00383437	Sterimol/B1: 2.47495	Sterimol/B2: 2.69549	Sterimol/B3: 3.99869
Sterimol/B4: 6.25823	Sterimol/L: 14.4657

Surface and Volume Properties
Accessible surface: 460.549	Positive charged surface: 207.13	Negative charged surface: 229.131	Volume: 256
Hydrophobic surface: 358.632	Hydrophilic surface: 101.917

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:

MMs02254391
NCID-ZINC01601486