MMsINC Database Search


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MMsINC code: MMs02277300

Type: Ionized
Formula: C₁₈H₁₅O₂-

SMILES:

O=C([O-])CCCc1c2c3c(ccc2ccc1)cccc3

InChI:

InChI=1/C18H16O2/c19-17(20)10-4-8-14-6-3-7-15-12-11-13-5-1-2-9-16(13)18(14)15/h1-3,5-7,9,11-12H,4,8,10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5974 kcal/mol

Physical Properties
Molecular Weight: 263.316 g/mol	logS: -5.8291	SlogP: 3.06557	Reactive groups: 0

Topological Properties
Globularity: 0.061114	Sterimol/B1: 2.52176	Sterimol/B2: 2.89881	Sterimol/B3: 4.09294
Sterimol/B4: 9.6094	Sterimol/L: 13.7505

Surface and Volume Properties
Accessible surface: 486.459	Positive charged surface: 241.535	Negative charged surface: 225.024	Volume: 265.125
Hydrophobic surface: 388.737	Hydrophilic surface: 97.722

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

MMs02277299
NCID-ZINC01632862