MMsINC Database Search


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MMsINC code: MMs01894298

Type: Ionized
Formula: C₂₃H₁₇O₂-

SMILES:

O=C([O-])C1C2c3c(C(c4c2cccc4)C1c1ccccc1)cccc3

InChI:

InChI=1/C23H18O2/c24-23(25)22-19(14-8-2-1-3-9-14)20-15-10-4-6-12-17(15)21(22)18-13-7-5-11-16(18)20/h1-13,19-22H,(H,24,25)/p-1/t19-,20-,21+,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.317 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -5.27335	SlogP: 3.4273	Reactive groups: 0

Topological Properties
Globularity: 0.2956	Sterimol/B1: 3.55761	Sterimol/B2: 4.12884	Sterimol/B3: 5.42082
Sterimol/B4: 7.32917	Sterimol/L: 14.2933

Surface and Volume Properties
Accessible surface: 532.925	Positive charged surface: 295.706	Negative charged surface: 237.22	Volume: 322
Hydrophobic surface: 468.915	Hydrophilic surface: 64.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01894297
IBS-ZINC04800602